ITCMDBv1
IngredientID 42350

Vomifoliol

C13H20O3

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42350
Core Entity Id
85361
Source Entity Count
1
Preferred Name
Vomifoliol
Name En
Pubchem Id
10537120
Smiles Canonical
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O
Molecular Formula
C13H20O3
Molecular Weight
224.3000
Inchikey
KPQMCAKZRXOZLB-KOIHBYQTSA-N
Inchi
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
Cas Id
Ob Score
10.6420
Mol Logp
-1.7242
Num H Donors
2
Num H Acceptors
12
Num Rotatable Bonds
2
Drug Likeness
0.1830
Polar Surface Area
57.5300
Molecular Volume
202.0200
Alogp
1.3900

Names

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

Name
Blumenol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zizyvoside I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-Hydroxy-4-[(E,3S)-3-Hydroxybut-1-Enyl]-3,5,5-Trimethylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4s)-4-hydroxy-4-[(e,3s)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4s)-4-hydroxy-4-[(e,3s)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blumenol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Blumenol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Blumenol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vomifoliol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vomifoliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vomifoliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vomifoliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vomifoliol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zizyvoside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zizyvoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zizyvoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zizyvoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
blumenol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
blumenol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
zizyvoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
无刺枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草;杏子;竹柏;黄花稔;鸡蛋果;九里香;白首乌;大枣;毛冬青;台湾胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Trichosanthes kirilowii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU CI ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YU XING CAO;XING ZI;ZHU BAI;HUANG HUA REN;ZHU BAI;JI DAN GUO;JIU LI XIANG;BAI SHOU WU;DA ZAO;MAO DONG QING;TAI WAN HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Heartleaf Houttuynia;Aprico;Nagai Podocarpus;Acute Sida;Nagai Podocarpus ;Passionfruit;Common Jasminorange;Bunge SwaIIowwort;Chinese Date;Pubescent Holly;Taiwan Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Spineless Common Jujube
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trichosanthes kirilowii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Vomifoliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Vomifoliol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Blumenol-A
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Blumenol-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+/-)-Volifoliol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Volifoliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-hydroxy-4-((1E,3S)-3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-hydroxy-4-((E,3S)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-hydroxy-4-((E,3S)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6S,9R)-6-hydroxy-3-oxo-alpha-ionol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9R)-6-hydroxy-3-oxo-alpha-ionol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,9R)-vomifoliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9R)-vomifoliol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,9S)-vomifoliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9S)-vomifoliol
Role
alias
Source
HERB_v2
Preferred
No
Name
189351-15-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
189351-15-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3S)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3S)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
23526-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
23526-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49158
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49158
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:49164
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:49164
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4562613
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4562613
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corchoionol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Corchoionol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roseoside aglycon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roseoside aglycon
Role
alias
Source
HERB_v2
Preferred
No
Name
zizyvoside i
Role
alias
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Blumenol AZizyvoside I(4S)-4-Hydroxy-4-[(E,3S)-3-Hydroxybut-1-Enyl]-3,5,5-Trimethylcyclohex-2-En-1-One无刺枣瓜蒌鱼腥草;杏子;竹柏;黄花稔;鸡蛋果;九里香;白首乌;大枣;毛冬青;台湾胡椒Trichosanthes kirilowiiWU CI ZAOYU XING CAO;XING ZI;ZHU BAI;HUANG HUA REN;ZHU BAI;JI DAN GUO;JIU LI XIANG;BAI SHOU WU;DA ZAO;MAO DONG QING;TAI WAN HU JIAOHeartleaf Houttuynia;Aprico;Nagai Podocarpus;Acute Sida;Nagai Podocarpus ;Passionfruit;Common Jasminorange;Bunge SwaIIowwort;Chinese Date;Pubescent Holly;Taiwan Pepper*Spineless Common Jujube(+)-Vomifoliol(+/-)-Blumenol-A(+/-)-Volifoliol(4S)-4-hydroxy-4-((1E,3S)-3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one(4S)-4-hydroxy-4-((E,3S)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-one(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-1-cyclohex-2-enone(4S)-4-hydroxy-4-[(E,3S)-3-hydroxybut-1-enyl]-3,5,5-trimethyl-cyclohex-2-en-1-one(6S,9R)-6-hydroxy-3-oxo-alpha-ionol(6S,9R)-vomifoliol(6S,9S)-vomifoliol189351-15-32-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3S)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4S)-23526-45-6CHEBI:49158CHEBI:49164CHEMBL4562613Corchoionol CRoseoside aglycon9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
23526-45-681425-28-7
Herb
HBIN010887HBIN012807HBIN018685HBIN048166HBIN049030
Npass
NPC201562NPC263334NPC95086
Tcmid
22599230032623941453
Tcmsp
MOL002722MOL012949MOL012966MOL012967
Sym Map
SMIT04912SMIT13664SMIT13678SMIT13679SMIT18200SMIT22660
Pub Chem
1053712011816951119683264402445280462
Tcmbank
TCMBANKIN007644TCMBANKIN037819TCMBANKIN040731TCMBANKIN053231TCMBANKIN059884
Etcm Ingredient
Vomifoliolblumenol Azizyvoside I
Itcmdb Generated
ITX-INGREDIENT-0C8FAE606B23ITX-INGREDIENT-12FFFCBAD927ITX-INGREDIENT-3D2DED8E345BITX-INGREDIENT-5B66BC8DA92EITX-INGREDIENT-8EBBA26AF87B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.375
Jx
3.10019
Jy
3.18549
Bic
0.7945
Cic
0.625
Phi
3.40602
Sic
0.84375
Log D
1.39
Sc 0
16
Sc 1
16
Sc 2
25
Type
Other ingredients
Alog P
1.39
Chi 0
12.5605
Chi 1
7.18817
Chi 2
7.67991
In Ch I
InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13+/m0/s1InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1InChI=1S/C25H40O12/c1-11-8-14(27)9-24(4,5)25(11,33)7-6-12(2)34-23-21(19(31)17(29)15(10-26)36-23)37-22-20(32)18(30)16(28)13(3)35-22/h6-8,12-13,15-23,26,28-33H,9-10H2,1-5H3/b7-6+/t12-,13-,15+,16+,17+,18+,19-,20+,21+,22-,23+,25?/m0/s1
Mol Wt
224.3532.5830000000004
Pmi X
63.982963.9832
Energy
4.894.9
Sc 3 C
11
Sc 3 P
30
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])(\C([H])=C([H])\[C@@]([H])(C([H])([H])[H])O[H])C(C([H])([H])[H])=C([H])C1=OC1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](O[H])(\C([H])=C([H])\[C@]([H])(O[H])C([H])([H])[H])C(C([H])([H])[H])=C([H])C1=OCC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
Zagreb
82
37 Flag
37
Chi 3 C
2.48545
Chi 3 P
5.48944
Chi V 0
10.3192
Chi V 1
5.50307
Chi V 2
5.22042
C Count
13
Kappa 1
14.0625
Kappa 2
4.70399
Kappa 3
2.83111
Mol Log P
-1.7241999999999971.5998
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
65.001
Chi 3 Ch
0
Dipole X
0.292860.29287
Dipole Y
3.258613.25865
Dipole Z
0.77313
Iac Mean
1.3005
In Ch Ikey
KPQMCAKZRXOZLB-KOIHBYQTSA-NKPQMCAKZRXOZLB-ZOLRFCATSA-NSWOFNYOUVWQWHE-DPADGALASA-N
Is Chiral
0
Ob Score
10.64210.64216510.6421652929.0141598929.01415989;30.2447500729.01416;53.09088953.09088953.0908892953.091
Suppress
01
Tcm Name
无刺枣瓜蒌鱼腥草;杏子;竹柏;黄花稔;鸡蛋果;九里香;白首乌;大枣;毛冬青;台湾胡椒
Admet Bbb
-0.657
Chi V 3 C
1.59101
Chi V 3 P
3.24259
Es Sum D O
11.454
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
1
Hbd Count
1
Iac Total
46.8181
Jurs Rasa
0.69912
Jurs Rncg
0.27597
Jurs Rncs
12.1829
Jurs Rpcg
0.43106
Jurs Rpcs
1.97813
Jurs Rpsa
0.30087
Jurs Sasa
404.545
Jurs Tasa
282.827
Jurs Tpsa
121.718
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
58.076558.0776
Shadow Xz
47.043647.0439
Shadow Yz
33.705233.7054
Shadow Nu
1.858671.85872
Tcm Name2
Trichosanthes kirilowiiWU CI ZAOYU XING CAO;XING ZI;ZHU BAI;HUANG HUA REN;ZHU BAI;JI DAN GUO;JIU LI XIANG;BAI SHOU WU;DA ZAO;MAO DONG QING;TAI WAN HU JIAO
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/8937.mol2/TCM_database/2007_3d_all/23019.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes kirilowii/3D/blumenol A.mol2
Reference
2, 4692660, 900, 4938, 5038
Chi V 3 Ch
0
Dipole Mag
3.361853.36189
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
19.837
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1364
Kappa 2 Am
4.14851
Kappa 3 Am
2.43987
Num Hdonors
27
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.627
Es Sum Dss C
0.669
Es Sum S Ch3
7.076
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-325.808
Jurs Dpsa 3
54.9327
Jurs Fnsa 1
0.90268
Jurs Fnsa 2
-1.27341
Jurs Fnsa 3
-0.13078
Jurs Fpsa 1
0.09731
Jurs Fpsa 2
0.0352
Jurs Fpsa 3
0.00501
Jurs Pnsa 1
365.176
Jurs Pnsa 2
-515.148
Jurs Pnsa 3
-52.9058
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
2.02694
Jurs Wnsa 1
147.73
Jurs Wnsa 2
-208.401
Jurs Wnsa 3
-21.4028
Jurs Wpsa 1
15.9264
Jurs Wpsa 3
0.81999
Num Pi Bonds
0
Tcm Name En
Heartleaf Houttuynia;Aprico;Nagai Podocarpus;Acute Sida;Nagai Podocarpus ;Passionfruit;Common Jasminorange;Bunge SwaIIowwort;Chinese Date;Pubescent Holly;Taiwan Pepper*Spineless Common JujubeTrichosanthes kirilowii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.31
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.607
Es Sum Sss Nh
0
Es Sum Ssss C
-1.703
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
1.39
Admet Ext Ppb
-3.57071
Drug Likeness
0.1830.7
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
3
Es Count Dss C
2
Es Count S Ch3
4
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
123
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.102022.10203
Shadow Xyfrac
0.56986
Shadow Xzfrac
0.59314
Shadow Yzfrac
0.61471
Strain Energy
2.812.82
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
224.141
Molecular Sasa
403.517
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.141512.1417
Shadow Ylength
8.393728.39375
Shadow Zlength
6.532266.53232
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)CCC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O)O)(C)CC[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H](C)/C=C/C3(C(=CC(=O)CC3(C)C)C)O)CO)O)O)O)O)O
Molecular Savol
349.314
Molecule Weight
224.33532.65
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.85976
Admet Solubility
-1.539
Canonical Smiles
CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)CCC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)C=CC3(C(=CC(=O)CC3(C)C)C)O)CO)O)O)O)O)O
Herb Alias Names
Corchoionol C(6S,9S)-vomifoliol189351-15-3CHEBI:49158(4S)-4-hydroxy-4-[(1E,3S)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one2-Cyclohexen-1-one, 4-hydroxy-4-[(1E,3S)-3-hydroxy-1-buten-1-yl]-3,5,5-trimethyl-, (4S)-(4S)-4-hydroxy-4-((1E,3S)-3-hydroxybut-1-en-1-yl)-3,5,5-trimethylcyclohex-2-en-1-one(4S)-4-hydroxy-4-((E,3S)-3-hydroxybut-1-enyl)-3,5,5-trimethylcyclohex-2-en-1-oneCHEMBL4562613
Minimized Energy
2.08
Molecular Weight
224.140532.250
Molecular Volume
202.02
Molecular Weight
224.296224.3 g/mol532.58
Num Macro Chains
0
Molecular Formula
C13H20O3C25H40O12
Molecular Formula
C13H20O3
Molecular Formula
C13H20O3C25H40O12
Num Rotatable Bonds
27
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4912.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.705
Admet Ext Hepatotoxic
-4.27658
Admet Unknown Alog P98
0
Molecular Surface Area
269.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.283
Admet Ext Ppb Applicability#Md
10.3218
Fda Maximum Daily Dose (Fdamdd)
0.3180.966
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8867
Admet Ext Ppb Applicability#Mdpvalue
0.807686
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
10.2118
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.027257
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.055689
Quantitative Estimate Of Drug Likeness（Qed）
0.1830.700