ITCMDBv1
IngredientID 9399

Borneol

C10H18O

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Experiment: 2Herb: 12Ingredient: 1Reference: 6Target: 23Links: 44
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9399
Core Entity Id
13614
Source Entity Count
1
Preferred Name
Borneol
Name En
Pubchem Id
10049
Smiles Canonical
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
Molecular Formula
C10H18O
Molecular Weight
146.1420
Inchikey
DTGKSKDOIYIVQL-CCNFQMFXSA-N
Inchi
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3
Isomeric Smiles
CC(=O)OC1CC2CCC1(C2(C)C)C
Cas Id
Ob Score
16.3480
Mol Logp
0.1126
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4100
Polar Surface Area
20.2300
Molecular Volume
144.0500
Alogp
1.9750

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
()-Bornyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-) Borneol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetic Acid,Bornyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bicyclo[2.2.1]Heptan-2-Ol, 1,7,7-Trimethyl-,(1S-Endo)-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bronyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Isoborneol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L(- )-Borneol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxalic Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc00968101
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-borneol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+/-)-isoborneol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)-isoborneol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Borneol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-borneol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-bornyl,acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ACETIC ACID,BORNYL ESTER
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acetic Acid, 1,7,7-Trimethyl-Bicyclo[2. 2. 1]Hept-2-Yl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetic Acid,Bornyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetic acid,1,7,7-trimethyl-bicyclo[2. 2. 1]hept-2-yl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetic acid,1,7,7-trimethyl-bicyclo[2. 2. 1]hept-2-yl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetic acid,bornyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetic acid,bornyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bicyclo[2.2.1]Heptan-2-Ol, 1,7,7-Trimethyl-,(1S-Endo)-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-,(1s-endo)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-,(1s-endo)-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Borneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Borneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Borneol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Borneol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Borneol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bornyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bornyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bornylacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bronyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bronyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bronyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-(+)-BORNEOL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Borneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Borneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-Isoborneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Isoborneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-isoborneol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-isoborneol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoborneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L(-)-borneol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L(-)-borneol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L- Borneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-(-)-borneol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Borneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-Bornyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-bornyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-bornyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxalic Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxalic ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxalic ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxalic ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxalic ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ZINC00968101
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zinc00968101
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc00968101
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc00968101
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
bornyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
bronyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
bronyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoborneol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoborneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
冰片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
冰片;生姜;黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎;青蒿;香附;艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
杜松果实;砂仁(阳春砂);石香薷;洋蓍草;绵毛马兜铃;岗松;大草蔻;冰片;菊花;缩砂密;山柰;白菖;生姜;杜松实;山奈;腊梅花;缬草;迷迭香;蜘蛛香;艾纳香;麝香草;白豆蔻;双叶细辛;砂仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
洋蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香薷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草; 冰片; 荠菜; 姜黄; 花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草;花椒;茵陈;艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BING PIAN;SHENG JIANG;HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dryobalanops aromatica; Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHI XIANG RU;YANG SHI CAO;MIAN MAO MA DOU LING;GANG SONG;DA CAO KOU;BING PIAN;JU HUA;SUO SHA MI;BAI CHANG;SHENG JIANG;DU SONG SHI;SHAN NAI;LA MEI HUA;XIE CAO;MI DIE XIANG;ZHI ZHU XIANG;Occurs in many plants;AI NA XIANG;SHE XIANG CAO;BAI DOU KOU;SHUANG YE XI XIN;SHA REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum;Artemisia capillaries;Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BorneoI;Fresh Common Ginger;Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Borneol
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;Artemisia annua;XIANH FU;AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Common Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Houttuynia cordata; BING PIAN; Capsella bursapastoris; JIANG HUANG; Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;AI YE;Pricklyash peel;Virgate wormwood herb;Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Locklebur-l ike Amomum ;Round Cardamom ;FIorists Chrysanthemum FIower ;Stiffleaf juniper Fruit ;Common Valeriana;Chinese Orthodon;Villous Amomum;Common Yarrow;Wooly Dutchmanspipe;Caulescent Wildginger;Shrubby Baeckea ;Borneol;Drug SweetfIag;Jatamans Valeriana;Beautiful Galangal;Northern Pitch Pine;BeautifuI GaIangaI;BorneoI;Rosemary;Wintersweet Bud ;Florists Chrysanthemum Flower;Locklebur-like Amomum;Balsamiferous Blumea;Fresh Common Ginger ;Galanga Resurrectionlily;Drug Sweetflag;Fresh Common Ginger;Thyme;Stiffleaf Juniper Fruit;GaIanga ResurrectionI iIy ;Wintersweet Bud;Common VaIeriana;Jatamans Valeriana ;BaIsamiferous BIumea;Round Cardamom;CauIescent WiIdginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mosla chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
RU XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
()-Acetic acid bornyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Isoborneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Isoborneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Borneol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Borneol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Bornyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Bornyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R)-(+)-Borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R)-(+)-Borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4S)-(-)-Borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4S)-(-)-Borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2r)-(-)-borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2r)-(-)-borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S,S)-(+)-Isoborneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,S,S)-(+)-Isoborneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-(-)-borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-(-)-borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Bornyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Bornyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
10385-78-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
10385-78-1
Role
alias
Source
HERB_v2
Preferred
No
Name
124-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
124-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
125-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
125-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
135364_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
16725-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
16725-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Camphanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Camphanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Camphanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Camphanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Camphanyl acetate, exo-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Camphanyl acetate, exo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxybornane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybornane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxycamphane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxycamphane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-02-00-01848 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
45853_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
464-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
464-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
464-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
464-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
50128_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
507-70-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
507-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
507-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5655-61-8
Role
alias
Source
TCMBank
Preferred
No
Name
5655-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5655-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6627-72-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6627-72-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
75712_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
76-49-3
Role
alias
Source
HERB_v2
Preferred
No
Name
76-49-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
8GDX32M6KF
Role
alias
Source
HERB_v2
Preferred
No
Name
8GDX32M6KF
Role
alias
Source
itcmdb_public
Preferred
No
Name
92618-89-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
92618-89-8
Role
alias
Source
HERB_v2
Preferred
No
Name
95-92-1
Role
alias
Source
TCMBank
Preferred
No
Name
95-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
95-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AB86339
Role
alias
Source
itcmdb_public
Preferred
No
Name
AB86339
Role
alias
Source
HERB_v2
Preferred
No
Name
ACN-035632
Role
alias
Source
SymMap_v2
Preferred
No
Name
B0525
Role
alias
Source
SymMap_v2
Preferred
No
Name
B0526
Role
alias
Source
TCMBank
Preferred
No
Name
BORNYL ACETATE
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0606350
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2S,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2S,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S-endo)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S-endo)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Borneocamphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Borneocamphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Borneol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Borneol, exo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Borneol, exo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bornyl acetate [USAN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bornyl acetate [USAN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Bornyl acetic ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Bornyl acetic ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphol
Role
alias
Source
HERB_v2
Preferred
No
Name
DIETHYL OXALATE
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Isoborneol
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Isoborneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethyl ethanedioate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethyl ethanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diethyl ethanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
Diethyl oxalate
Role
alias
Source
TCMBank
Preferred
No
Name
Diethylester kyseliny stavelove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-464-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-727-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-727-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHANEDIOIC ACID,DIETHYL ESTER (DIETHYLOXALATE)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanedioic acid, diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanedioic acid, diethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanedioic acid, diethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl oxalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl oxalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl oxalate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl oxalate (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl oxalate (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl oxalate (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl oxalate [UN2525] [Poison]
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2160
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2160
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 2131
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Isobomyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobomyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoborneol (1S,2S,4S)-form [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoborneol (1S,2S,4S)-form [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoborneol, (1S,2S,4S)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoborneol, (1S,2S,4S)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoborneol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoborneol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobornyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Isobornyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Born-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Born-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
L-bornyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-bornyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Levo-bornyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levo-bornyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderol
Role
alias
Source
HERB_v2
Preferred
No
Name
Linderol
Role
alias
Source
itcmdb_public
Preferred
No
Name
NGAI camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
NGAI camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 62486
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 62486
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC8851
Role
alias
Source
TCMBank
Preferred
No
Name
Oxalic acid, diethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxalic acid, diethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Pichtosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pichtosin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2784798
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2784798
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3622754
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3622754
Role
alias
Source
HERB_v2
Preferred
No
Name
ST5214573
Role
alias
Source
TCMBank
Preferred
No
Name
Sumatra camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Sumatra camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
UN2525
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-54T6CCU09Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-54T6CCU09Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8GDX32M6KF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8GDX32M6KF
Role
alias
Source
HERB_v2
Preferred
No
Name
W-106091
Role
alias
Source
itcmdb_public
Preferred
No
Name
W-106091
Role
alias
Source
HERB_v2
Preferred
No
Name
WLN: 2OVVO2
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388664
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00404304
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01648270
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(1s)-endo]-(-)-borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1s)-endo]-(-)-borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
acetic acid [(1R,2R,4R)-1,7,7-trimethyl-2-norbornanyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
borneol
Role
alias
Source
TCMBank
Preferred
No
Name
d-Borneol
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Borneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
diethyloxalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
endo-2-Bornanol
Role
alias
Source
HERB_v2
Preferred
No
Name
endo-2-Bornanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
exo-2-Bornanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
exo-2-Bornanol
Role
alias
Source
HERB_v2
Preferred
No
Name
exo-2-Camphanol
Role
alias
Source
HERB_v2
Preferred
No
Name
exo-2-Camphanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-2-Camphanol
Role
alias
Source
HERB_v2
Preferred
No
Name
l-2-Camphanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxalic acid diethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64); 11.开窍药(7-7); 4.利水渗湿药(27-27); 8.活血化瘀药(33-33); 17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);17.温里药(11-13);4.利水渗湿药(27-27);17.温里药(11-13);7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33);2.清热药(64-64);5.理气药(22-22);7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal;heat-clearing medicinal;qi-regulating medicinal;hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal; orifice-opening medicinal; dampness-resolving medicinal; blood-activating and stasis-resolving medicinal; interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;interior-warming medicinal;dampness-resolving medicinal;interior-warming medicinal;hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7);5.清虚热药(5-5);4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30); 1.利水消肿药(11-11); 1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);3.利水退黄药(5-5);4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal;deficiency heatclearing medicinal;meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal; water-draining and swelling-dispersing medicinal; blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

()-Bornyl Acetate(-) BorneolAcetic Acid,Bornyl EsterBicyclo[2.2.1]Heptan-2-Ol, 1,7,7-Trimethyl-,(1S-Endo)-Bronyl AcetateD-IsoborneolL(- )-BorneolOxalic EtherZinc00968101(+)-borneol(+/-)-isoborneol(-)-Borneol(-)-bornyl,acetateAcetic Acid, 1,7,7-Trimethyl-Bicyclo[2. 2. 1]Hept-2-Yl EsterAcetic acid,1,7,7-trimethyl-bicyclo[2. 2. 1]hept-2-yl esterBicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-,(1s-endo)-Borneol AcetateBornyl acetateBornylacetateD-(+)-BORNEOLD-BorneolIsoborneolL(-)-borneolL- BorneolL-(-)-borneolL-BorneolL-Bornyl Acetate乳香冰片冰片;生姜;黄花蒿川芎;青蒿;香附;艾叶杜松果实;砂仁(阳春砂);石香薷;洋蓍草;绵毛马兜铃;岗松;大草蔻;冰片;菊花;缩砂密;山柰;白菖;生姜;杜松实;山奈;腊梅花;缬草;迷迭香;蜘蛛香;艾纳香;麝香草;白豆蔻;双叶细辛;砂仁洋蓍草香橼香薷鱼腥草; 冰片; 荠菜; 姜黄; 花椒鱼腥草;花椒;茵陈;艾叶BING PIANBING PIAN;SHENG JIANG;HUANG HUA HAOCitrus medica LDryobalanops aromatica; Zanthoxylum schinifoliumSHI XIANG RU;YANG SHI CAO;MIAN MAO MA DOU LING;GANG SONG;DA CAO KOU;BING PIAN;JU HUA;SUO SHA MI;BAI CHANG;SHENG JIANG;DU SONG SHI;SHAN NAI;LA MEI HUA;XIE CAO;MI DIE XIANG;ZHI ZHU XIANG;Occurs in many plants;AI NA XIANG;SHE XIANG CAO;BAI DOU KOU;SHUANG YE XI XIN;SHA RENYANG SHI CAOZanthoxylum bungeanum;Artemisia capillaries;Zanthoxylum schinifoliumBorneoI;Fresh Common Ginger;Sweet WormwoodCHUAN XIONG;Artemisia annua;XIANH FU;AI YECommon YarrowHouttuynia cordata; BING PIAN; Capsella bursapastoris; JIANG HUANG; Pricklyash peelHouttuynia cordata;AI YE;Pricklyash peel;Virgate wormwood herb;Pricklyash peelLocklebur-l ike Amomum ;Round Cardamom ;FIorists Chrysanthemum FIower ;Stiffleaf juniper Fruit ;Common Valeriana;Chinese Orthodon;Villous Amomum;Common Yarrow;Wooly Dutchmanspipe;Caulescent Wildginger;Shrubby Baeckea ;Borneol;Drug SweetfIag;Jatamans Valeriana;Beautiful Galangal;Northern Pitch Pine;BeautifuI GaIangaI;BorneoI;Rosemary;Wintersweet Bud ;Florists Chrysanthemum Flower;Locklebur-like Amomum;Balsamiferous Blumea;Fresh Common Ginger ;Galanga Resurrectionlily;Drug Sweetflag;Fresh Common Ginger;Thyme;Stiffleaf Juniper Fruit;GaIanga ResurrectionI iIy ;Wintersweet Bud;Common VaIeriana;Jatamans Valeriana ;BaIsamiferous BIumea;Round Cardamom;CauIescent WiIdgingerMosla chinensisRU XIANGXIANG YUAN()-Acetic acid bornyl ester(+)-Isoborneol(+/-)-borneol(-)-Borneol acetate(-)-Bornyl acetate(1R,2S,4R)-(+)-Borneol(1R,3S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol(1S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(1S,2R,4S)-(-)-Borneol(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(2S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol(2r)-(-)-borneol(S,S,S)-(+)-Isoborneol(s)-(-)-borneol1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate1-Bornyl alcohol10385-78-1124-76-5125-12-2135364_ALDRICH16725-71-62-Camphanol2-Camphanol acetate2-Camphanyl acetate, exo-2-Hydroxybornane2-Hydroxycamphane2-borneol4-02-00-01848 (Beilstein Handbook Reference)45853_FLUKA464-43-7464-45-950128_FLUKA507-70-05655-61-86627-72-175712_FLUKA76-49-38GDX32M6KF92618-89-895-92-1AB86339ACN-035632B0525B0526BRN 0606350Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, (1S,2S,4S)-Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S,2R,4S)-Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, (1S-endo)-Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo-BorneocamphorBorneol, exo-Bornyl acetate [USAN]Bornyl acetic etherCampholDIETHYL OXALATEDL-BorneolDL-IsoborneolDiethyl ethanedioateDiethylester kyseliny stavelove [Czech]EINECS 202-464-1EINECS 204-727-6ETHANEDIOIC ACID,DIETHYL ESTER (DIETHYLOXALATE)Ethanedioic acid, diethyl esterEthyl oxalateEthyl oxalate (VAN)Ethyl oxalate [UN2525] [Poison]FEMA No. 2160HSDB 2131InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4HInChI=1/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2HIsobomyl acetateIsoborneol (1S,2S,4S)-form [MI]Isoborneol, (1S,2S,4S)-(+)-Isoborneol, acetateIsobornyl acetateL-Born-2-yl acetateLevo-bornyl acetateLinderolNGAI camphorNSC 62486NSC8851Oxalic acid, diethyl esterPichtosinSCHEMBL2784798SCHEMBL3622754ST5214573Sumatra camphorUN2525UNII-54T6CCU09ZUNII-8GDX32M6KFW-106091WLN: 2OVVO2ZINC00388664ZINC00404304ZINC01648270[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] acetate[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] acetate[(1R,4R,6R)-1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl] ethanoate[(1s)-endo]-(-)-borneolacetic acid [(1R,2R,4R)-1,7,7-trimethyl-2-norbornanyl] esterbicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetatediethyloxalateendo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetateendo-2-Bornanolexo-2-Bornanolexo-2-Camphanoll-2-Camphanoloxalic acid diethyl ester1.解表药(28-28)2.清热药(64-64)2.清热药(64-64); 11.开窍药(7-7); 4.利水渗湿药(27-27); 8.活血化瘀药(33-33); 17.温里药(11-13)2.清热药(64-64);17.温里药(11-13);4.利水渗湿药(27-27);17.温里药(11-13);7.止血药(25-26)5.理气药(22-22)8.活血化瘀药(33-33)8.活血化瘀药(33-33);2.清热药(64-64);5.理气药(22-22);7.止血药(25-26)blood-activating and stasis-resolving medicinalblood-activating and stasis-resolving medicinal;heat-clearing medicinal;qi-regulating medicinal;hemostatic medicinalexterior-releasing medicinalheat-clearing medicinalheat-clearing medicinal; orifice-opening medicinal; dampness-resolving medicinal; blood-activating and stasis-resolving medicinal; interior-warming medicinalheat-clearing medicinal;interior-warming medicinal;dampness-resolving medicinal;interior-warming medicinal;hemostatic medicinalqi-regulating medicinal1.发散风寒药(16-16)1.活血止痛药(7-7)1.活血止痛药(7-7);5.清虚热药(5-5);4.温经止血药(3-3)3.清热解毒药(30-30); 1.利水消肿药(11-11); 1.活血止痛药(7-7)3.清热解毒药(30-30);3.利水退黄药(5-5);4.温经止血药(3-3)5.清虚热药(5-5)blood-activating analgesic medicinalblood-activating analgesic medicinal;deficiency heatclearing medicinal;meridian-warming hemostatic medicinaldeficiency heatclearing medicinalheat-clearing and detoxicating medicinalheat-clearing and detoxicating medicinal; water-draining and swelling-dispersing medicinal; blood-activating analgesic medicinalwind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
124-76-520347-65-3464-45-9507-70-06626-35-376-49-379-49-395-92-1
Hit
C0695C0719C0800C0805
Herb
HBIN014400HBIN014406HBIN018407HBIN018727HBIN018728HBIN018729HBIN018735HBIN018742HBIN018743HBIN018854HBIN022813HBIN024247HBIN030497HBIN032804HBIN032805HBIN032807HBIN034074HBIN038430HBIN048929
Npass
NPC126240NPC14682NPC166894NPC196490NPC230070NPC277917NPC283655NPC298062NPC308218NPC3155NPC87828NPC89069NPC9880
Tcmid
112561125723382235842376124022255025532555255730676325613256233390352143544635850360253747537530375943848738649403424034340758
Tcmsp
MOL000018MOL000196MOL000244MOL000923MOL001217MOL002023MOL003047MOL005978MOL006862
Sym Map
SMIT01299SMIT01300SMIT01814SMIT01881SMIT01982SMIT02568SMIT02584SMIT02675SMIT02676SMIT02707SMIT02844SMIT02887SMIT03420SMIT03667SMIT04341SMIT05185SMIT07661SMIT08406SMIT14494SMIT15986SMIT15987SMIT18351SMIT19110SMIT19652SMIT19658SMIT22144SMIT22616SMIT24954SMIT24956
Tcm Id
10367118601254912550125511255214027142051448414485148781487914880157231572415725157261832419140197161971721030210312103221917462759976137614161426143
Pub Chem
100491049212015181209731712242824131752808183458911863972823092023500184303442443956843956944246044313144630107446301085122896106063214056375316448646856552009657014685074469502746973640726893009
Tcmbank
TCMBANKIN005671TCMBANKIN007343TCMBANKIN013651TCMBANKIN015630TCMBANKIN020257TCMBANKIN035501TCMBANKIN035766TCMBANKIN040900TCMBANKIN050120TCMBANKIN052768TCMBANKIN054853TCMBANKIN055254TCMBANKIN055524TCMBANKIN055526TCMBANKIN056209TCMBANKIN056218TCMBANKIN057754TCMBANKIN059023TCMBANKIN059533
Drug Bank
DB11288DB14665
Etcm Ingredient
(+)-borneol(+)-bornyl acetate(-)-Borneol(-)-bornyl acetate(-)-bornyl,acetateBorneol acetateBornylacetateD-(+)-BORNEOLL(-)-BorneolL-(-)-borneolL-BorneolOxalic etherbronyl acetateisoborneol
Itcmdb Generated
ITX-INGREDIENT-03531356F150ITX-INGREDIENT-0378597B3F65ITX-INGREDIENT-0384219A6B13ITX-INGREDIENT-089F1EF8F540ITX-INGREDIENT-1B69A929A602ITX-INGREDIENT-2774996BF93DITX-INGREDIENT-3D31E1748024ITX-INGREDIENT-5344EDEB15E4ITX-INGREDIENT-55E2FE5B941DITX-INGREDIENT-63FF7E9760ECITX-INGREDIENT-77C96126515FITX-INGREDIENT-7B783A7B7226ITX-INGREDIENT-8689142F28F9ITX-INGREDIENT-929C76C31FD9ITX-INGREDIENT-9A945CA26223ITX-INGREDIENT-9B77C85657F5ITX-INGREDIENT-9EA45DD6BC9FITX-INGREDIENT-9FC4D6205816ITX-INGREDIENT-A2EDA9CECD7EITX-INGREDIENT-A6DED87A9408ITX-INGREDIENT-A76923AB488AITX-INGREDIENT-AAE7A7A3A6BDITX-INGREDIENT-BC2C1EE2D478ITX-INGREDIENT-BC3C6556178EITX-INGREDIENT-C358E14A26CAITX-INGREDIENT-CC1359B6A252ITX-INGREDIENT-CC299A459B1FITX-INGREDIENT-D5A3F4D33F03ITX-INGREDIENT-E089700ADAE2ITX-INGREDIENT-E8E3E41A8227ITX-INGREDIENT-EA4CE177A681ITX-INGREDIENT-EB5EFE38502F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.027163.09306
Jx
2.175312.37598
Jy
2.241912.40286
Bic
0.773260.8444
Cic
0.432260.71428
Phi
1.257672.04324
Sic
0.812390.87504
Log D
1.9752.354
Sc 0
1114
Sc 1
1215
Sc 2
2125
Type
Blood ingredients,Other ingredients,QC ingredientsOther ingredients
Alog P
1.9752.354
Chi 0
10.56058.27602
Chi 1
4.982996.37684
Chi 2
5.51156.93692
In Ch I
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8?,10-/m1/s1InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m1/s1InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
Mol Wt
146.142154.253196.29
Pmi X
44.983145.336945.512645.611446.386946.768846.946847.609752.279653.375953.856755.3082
Energy
120.0533.5634.2834.3134.6135.1635.6635.7535.7637.1238.6942.97
Sc 3 C
1011
Sc 3 P
3135
Smiles
C(O[C@@]1([H])[C@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])C2([H])[H])(=O)C([H])([H])[H]C(O[C@]([H])([C@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]12[H])C([H])([H])C1([H])[H])C2([H])[H])(=O)C([H])([H])[H]C(O[C@]1([H])[C@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])C2([H])[H])(=O)C([H])([H])[H]C([H])([H])([H])C([C@](C([H])([H])[H])(C([H])([H])C1([H])[H])[C@]([H])(O[H])C2([H])[H])(C([H])([H])[H])[C@@]12[H]C([H])([H])([H])C([C@](C([H])([H])[H])([C@]([H])(O[H])C1([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]12[H]C1([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C([H])([H])[H])C([H])([H])[C@]2(O[H])[H]C1([H])([H])C([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]12C([H])([H])[H])C([H])([H])[C@@]2([H])O[H]C1([H])([H])[C@@](C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H]C1([H])([H])[C@@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C1([H])[H])[C@@](O[H])([H])C2([H])[H]C1([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@](C([H])([H])[H])(C([H])([H])C2([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]CC(=O)OC1CC2CCC1(C2(C)C)CCC1(C2CCC1(C(C2)O)C)CCCOC(=O)C(=O)OCC[C@@]1([H])(O[H])[C@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])C2([H])[H][C@]1([H])(O[H])[C@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])C2([H])[H]
Zagreb
6680
37 Flag
37
Chi 3 C
1.803112.15157
Chi 3 P
5.230455.73072
Chi V 0
7.723239.59251
Chi V 1
4.663845.54959
Chi V 2
5.126255.70852
C Count
1012
Kappa 1
10.51557.63888
Kappa 2
1.836732.99519
Kappa 3
0.665971.29306
Mol Log P
0.11262.19352.1935000000000012.764300000000001
N Count
0
O Count
12
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
45.31354.465
Chi 3 Ch
0
Dipole X
-0.17797-0.19221-0.26368-0.2953-0.347440.144290.318670.330122.006773.219963.583673.66194
Dipole Y
-0.05384-0.12136-0.1223-2.520630.033350.048430.057460.072130.179290.475470.499931.27078
Dipole Z
-0.06597-0.0684-0.09454-0.10938-0.5233-0.94772-1.19631-2.224360.022360.51730.53540.63227
Iac Mean
1.124251.22104
In Ch Ikey
DTGKSKDOIYIVQL-CCNFQMFXSA-NDTGKSKDOIYIVQL-OYNCUSHFSA-NDTGKSKDOIYIVQL-QXFUBDJGSA-NDTGKSKDOIYIVQL-SFVIPPHHSA-NDTGKSKDOIYIVQL-UHFFFAOYSA-NDTGKSKDOIYIVQL-WEDXCCLWSA-NDTGKSKDOIYIVQL-ZCUBBSJVSA-NKGEKLUUHTZCSIP-FOGDFJRCSA-NKGEKLUUHTZCSIP-HOSYDEDBSA-NKGEKLUUHTZCSIP-UHFFFAOYSA-NWYACBZDAHNBPPB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.34816.34820216.3482021859.29559.29526359.2952630465.5209219865.52165.54865.5480837665.54808467.1506158567.15061667.15181.8031448481.80314484;83.5449108686.98488.027830888.02783188.028
Suppress
01
Tcm Name
乳香冰片冰片;生姜;黄花蒿川芎;青蒿;香附;艾叶杜松果实;砂仁(阳春砂);石香薷;洋蓍草;绵毛马兜铃;岗松;大草蔻;冰片;菊花;缩砂密;山柰;白菖;生姜;杜松实;山奈;腊梅花;缬草;迷迭香;蜘蛛香;艾纳香;麝香草;白豆蔻;双叶细辛;砂仁松节洋蓍草阔叶缬草青蒿;川芎香橼香薷鱼腥草; 冰片; 荠菜; 姜黄; 花椒鱼腥草;花椒;茵陈;艾叶
Admet Bbb
0.1270.158
Chi V 3 C
1.690271.76565
Chi V 3 P
4.747955.02217
Es Sum D O
011.007
Es Sum T N
0
E Adj Equ
125.404171.946
E Adj Mag
226.477282.193
Hba Count
02
Hbd Count
01
Iac Total
32.603541.5156
Jurs Rasa
0.806650.852160.852530.856450.856830.857790.858130.868630.881670.882350.88302
Jurs Rncg
0.336610.52833
Jurs Rncs
1.1541318.341222.530222.643522.75673.02964.18374
Jurs Rpcg
0.729881
Jurs Rpcs
14.008514.97464.407134.583424.935995.464847.728837.970368.694948.93646
Jurs Rpsa
0.116970.117640.118320.131360.141860.14220.143160.143540.147460.147830.19334
Jurs Sasa
292.086293.39295.081296.771299.359299.87300.057300.594352.849355.907357.504359.387
Jurs Tasa
249.014256.501256.984257.225257.95258.675260.365262.056288.382306.255306.497309.154
Jurs Tpsa
34.715442.644242.858543.072746.352346.753753.131669.1218
Num Atoms
1114
Num Bonds
1215
Num Rings
2
Shadow Xy
34.296134.296234.379234.494335.017335.023535.080835.08246.756646.769646.896547.4846
Shadow Xz
30.814532.229432.419932.517333.817533.833433.948434.003140.379740.586740.591944.6752
Shadow Yz
30.84630.897130.980431.177531.207331.280332.311732.327432.365932.400632.526732.6506
Shadow Nu
1.112091.114111.118131.192051.280011.30531.312041.31431.518071.518581.543171.61457
Tcm Name2
BING PIANBING PIAN;SHENG JIANG;HUANG HUA HAOCitrus medica LDryobalanops aromatica; Zanthoxylum schinifoliumKUO YE XIE CAOSHI XIANG RU;YANG SHI CAO;MIAN MAO MA DOU LING;GANG SONG;DA CAO KOU;BING PIAN;JU HUA;SUO SHA MI;BAI CHANG;SHENG JIANG;DU SONG SHI;SHAN NAI;LA MEI HUA;XIE CAO;MI DIE XIANG;ZHI ZHU XIANG;Occurs in many plants;AI NA XIANG;SHE XIANG CAO;BAI DOU KOU;SHUANG YE XI XIN;SHA RENYANG SHI CAOZanthoxylum bungeanum;Artemisia capillaries;Zanthoxylum schinifolium油松Pinus tabulaefomis
V Adj Equ
121.0286.9518
V Adj Mag
110.039147.207
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/香薷/structure/isoborneol.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/Borneol acetate.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/borneol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/bornyl acetate.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/bornyl acetate.mol2/TCM_database/2003_3d_all/4347.mol2/TCM_database/2003_3d_all/941.mol2/TCM_database/2003_3d_all/942.mol2/TCM_database/2003_3d_all/943.mol2/TCM_database/2007_3d_all/02557.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/borneol.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/乳香/Structures/(-)-bornyl acetate.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Borneol.mol2
Reference
1, 2, 660226606, 660658, 661, 5501, 5508, 5524
Chi V 3 Ch
0
Dipole Mag
0.274270.358110.358160.358170.554840.555513.283363.811013.812354.1147
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
09.814
Es Sum Ss O
05.444
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.15817.60093
Kappa 2 Am
1.820082.816
Kappa 3 Am
0.658391.19891
Num Hdonors
01
Num Chains
45
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
01
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.1260
Es Sum S Ch3
6.8958.456
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-192.476-193.119-203.844-236.741-265.373-266.822-267.064-274.213-281.486-282.667-284.412-284.653
Jurs Dpsa 3
26.167426.443526.556726.620726.680128.164429.008229.555629.606229.638829.739431.8651
Jurs Fnsa 1
0.77130.772740.783590.83110.949540.952250.952520.96940.970140.971020.973480.97422
Jurs Fnsa 2
-0.70522-0.70723-0.70743-0.7155-0.71684-0.71997-0.72052-0.72117-0.723-0.72355-0.72691-0.77097
Jurs Fnsa 3
-0.06389-0.064-0.06837-0.08046-0.08686-0.08736-0.08764-0.0969-0.09701-0.09721-0.09737-0.09747
Jurs Fpsa 1
0.025770.026510.028970.029850.030590.047470.047740.050450.168890.21640.227250.22869
Jurs Fpsa 2
0.001550.001590.001740.001790.001840.002860.002870.003040.059680.076470.080310.08081
Jurs Fpsa 3
0.001550.001590.001740.001790.001840.002860.002870.003040.008670.010.010270.0103
Jurs Pnsa 1
272.662274.513279.381281.072281.615281.797283.15290.423291.362292.141292.624297.123
Jurs Pnsa 2
-207.493-208.749-209.287-210.292-215.693-216.391-216.969-217.328-252.934-254.651-261.239-275.625
Jurs Pnsa 3
-22.5426-22.7747-24.5682-25.7123-25.7763-25.7775-28.4696-28.7622-29.0897-29.1002-29.1258-29.2154
Jurs Ppsa 1
14.008514.974660.38157.728837.9703677.77148.694948.9364680.186781.3943
Jurs Ppsa 3
0.465840.480390.524070.538620.844330.902563.102893.596293.624813.66881
Jurs Wnsa 1
101.209106.22381.967782.704282.938983.629186.940887.42587.604187.96196.208797.7011
Jurs Wnsa 2
-60.8764-61.4234-61.5977-62.1103-64.5698-64.9295-65.0625-65.3276-89.2476-90.6321-93.886-98.5369
Jurs Wnsa 3
-10.2826-7.54374-7.6061-7.65003-7.95413-8.10567-8.31557-8.71142-8.72313-8.75506-8.76627-8.82948
Jurs Wpsa 1
2.317642.395842.608972.610222.6752121.586627.9528.293828.96884.109954.133644.44403
Jurs Wpsa 3
0.139690.14440.157250.157320.161240.247720.249140.267851.109291.279011.292461.30575
Num Pi Bonds
0
Tcm Name En
Artemisia annua;CHUAN XIONGBorneoI;Fresh Common Ginger;Sweet WormwoodBorneolBroadleaf Common ValerianaCHUAN XIONG;Artemisia annua;XIANH FU;AI YECommon YarrowHouttuynia cordata; BING PIAN; Capsella bursapastoris; JIANG HUANG; Pricklyash peelHouttuynia cordata;AI YE;Pricklyash peel;Virgate wormwood herb;Pricklyash peelLocklebur-l ike Amomum ;Round Cardamom ;FIorists Chrysanthemum FIower ;Stiffleaf juniper Fruit ;Common Valeriana;Chinese Orthodon;Villous Amomum;Common Yarrow;Wooly Dutchmanspipe;Caulescent Wildginger;Shrubby Baeckea ;Borneol;Drug SweetfIag;Jatamans Valeriana;Beautiful Galangal;Northern Pitch Pine;BeautifuI GaIangaI;BorneoI;Rosemary;Wintersweet Bud ;Florists Chrysanthemum Flower;Locklebur-like Amomum;Balsamiferous Blumea;Fresh Common Ginger ;Galanga Resurrectionlily;Drug Sweetflag;Fresh Common Ginger;Thyme;Stiffleaf Juniper Fruit;GaIanga ResurrectionI iIy ;Wintersweet Bud;Common VaIeriana;Jatamans Valeriana ;BaIsamiferous BIumea;Round Cardamom;CauIescent WiIdginger Mosla chinensisRU XIANGSong jie (pine node)XIANG YUAN
Level1 Name
1.解表药(28-28)15.祛风湿药(23-26)2.清热药(64-64)2.清热药(64-64); 11.开窍药(7-7); 4.利水渗湿药(27-27); 8.活血化瘀药(33-33); 17.温里药(11-13)2.清热药(64-64);17.温里药(11-13);4.利水渗湿药(27-27);17.温里药(11-13);7.止血药(25-26)5.理气药(22-22)8.活血化瘀药(33-33)8.活血化瘀药(33-33);2.清热药(64-64);5.理气药(22-22);7.止血药(25-26)
Level2 Name
1.发散风寒药(16-16)1.活血止痛药(7-7)1.活血止痛药(7-7);5.清虚热药(5-5);4.温经止血药(3-3)1.祛风湿散寒药(13-13)3.清热解毒药(30-30); 1.利水消肿药(11-11); 1.活血止痛药(7-7)3.清热解毒药(30-30);3.利水退黄药(5-5);4.温经止血药(3-3)5.清虚热药(5-5)
Admet Psa 2 D
20.81526.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
01
Es Count Ss O
01
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.593.607
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.7480.907
Es Sum Sss Nh
0
Es Sum Ssss C
0.5520.601
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
01
Admet Alog P98
1.9752.354
Admet Ext Ppb
-3.35005-3.64342
Drug Likeness
0.410.5670.603
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
01
Es Count S Ch3
34
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
124
Num Fragments
1
Num Hydrogens
1820
Num Ring Bonds
8
Organic Count
1114
Rad Of Gyration
1.27181.271881.293171.294571.298051.299211.299251.303491.814131.823461.824671.84156
Shadow Xyfrac
0.597050.609520.611560.612240.61360.657160.684590.695820.696070.697230.7019
Shadow Xzfrac
0.582820.601490.602650.628060.642130.64880.654010.65550.65580.656340.657070.65944
Shadow Yzfrac
0.643390.696360.697230.700520.702420.706740.709340.718610.739280.741070.743750.75714
Strain Energy
2.742.752.863.133.173.343.523.994.084.284.866.11
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
154.136196.146
Molecular Sasa
310.321362.246
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.099510.106510.188510.8767.391467.410357.411557.476858.232918.24328.243748.25029
Shadow Ylength
6.610526.651346.652826.655216.666366.807876.918326.937986.958996.990777.020277.20045
Shadow Zlength
6.272256.272316.282716.310316.32066.431896.648886.654236.664526.669196.676477.04782
Level1 Name En
blood-activating and stasis-resolving medicinalblood-activating and stasis-resolving medicinal;heat-clearing medicinal;qi-regulating medicinal;hemostatic medicinalexterior-releasing medicinalheat-clearing medicinalheat-clearing medicinal; orifice-opening medicinal; dampness-resolving medicinal; blood-activating and stasis-resolving medicinal; interior-warming medicinalheat-clearing medicinal;interior-warming medicinal;dampness-resolving medicinal;interior-warming medicinal;hemostatic medicinalqi-regulating medicinalwind-dampness dispelling medicinal
Level2 Name En
blood-activating analgesic medicinalblood-activating analgesic medicinal;deficiency heatclearing medicinal;meridian-warming hemostatic medicinaldeficiency heatclearing medicinalheat-clearing and detoxicating medicinalheat-clearing and detoxicating medicinal; water-draining and swelling-dispersing medicinal; blood-activating analgesic medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=O)OC1CC2CCC1(C2(C)C)CCC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)CCC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)CCC1(C2CCC1(C(C2)O)C)CCC1(C2CCC1([C@@H](C2)O)C)CCC1(C2CCC1([C@H](C2)O)C)CCCOC(=O)C(=O)OCCC[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OC[C@]12CCC(C1(C)C)CC2OC[C@]12CC[C@H](C1(C)C)C[C@@H]2OC[C@]12CC[C@H](C1(C)C)C[C@H]2O
Molecular Savol
263.392309.077
Molecule Weight
146.16154.251154.28196.288196.32447.55
Num Atom Classes
1013
Num Bridge Bonds
8
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.5351-4.55445
Admet Solubility
-2.373-3.437
Canonical Smiles
CC(=O)OC1CC2CCC1(C2(C)C)CCC1(C2CCC1(C(C2)O)C)CCCOC(=O)C(=O)OCC
Herb Alias Names
BORNYL ACETATE92618-89-8Isobornyl acetateBorneol, acetate1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate5655-61-8Bornyl acetic ether2-Camphanol acetate1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate125-12-2
Minimized Energy
115.193030.731.1831.4431.6831.7632.1432.4134.3835.3536.86
Molecular Weight
146.060154.140196.150447.140963.610
Molecular Volume
144.05147.83148.51148.86149.89150.23150.57151.94181.78182.47182.81184.87
Molecular Weight
146.14154.249154.25154.25 g/mol196.286196.29196.29 g/mol
Molecule Formula
C10H18OC12H20O2
Num Macro Chains
0
Molecular Formula
C10H18OC12H20O2C22H25NO7SC48H108Br3N3C6H10O4
Molecular Formula
C10H18OC12H20O2C6H10O4
Molecular Formula
C10H18OC12H20O2C6H10O4
Num Rotatable Bonds
012
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
1114
Num Explicit Bonds
1215
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1300.01814.01982.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
02
Molecular Polar Sasa
49.521252.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.359-3.119
Admet Ext Hepatotoxic
-6.25795-8.61722
Admet Unknown Alog P98
0
Molecular Surface Area
186.73232.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
20.2326.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1360.168
Admet Ext Ppb Applicability#Md
7.780189.99453
Fda Maximum Daily Dose (Fdamdd)
0.0070.0130.0870.2780.3770.4190.4350.5890.8390.8400.942
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.296310.5386
Admet Ext Ppb Applicability#Mdpvalue
0.9058980.999997
Molecular Fractional Polar Surface Area
0.1080.112
Admet Ext Hepatotoxic Applicability#Md
5.43126.5526
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0501630.074543
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.9994861
Quantitative Estimate Of Drug Likeness（Qed）
0.4100.4220.4570.5670.603