IngredientID 10788

Sobatum

C11H6O3

Relationship Network

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

Click a node to open it in a new tab

Trial: 1Experiment: 2Herb: 12Ingredient: 1Reference: 5Target: 12Links: 32

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10788
Core Entity Id: 15154
Source Entity Count: 1
Preferred Name: Sobatum
Name En
Pubchem Id: 10658
Smiles Canonical: C([H])([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])C([H]) =C4[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]
Molecular Formula: C11H6O3
Molecular Weight: 186.1660
Inchikey: BUFUFDXBXMUAJU-YSQMORBQSA-N
Inchi: InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Isomeric Smiles: C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3
Cas Id: 83-46-5
Ob Score: 11.3260
Mol Logp: 2.5392
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.4360
Polar Surface Area: 20.0000
Molecular Volume: 127.5900
Alogp: 2.2030

Names

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

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isopsoralen

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sobatum

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Zinc03982454

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Α-Sitosterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(3s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,8s,9s,10r,13r,14s,17r)-17-[(1r,4r)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

22,23-Dihydrostigmasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

22,23-Dihydrostigmasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

22,23-Dihydrostigmasterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Angelicin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Angelicin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Angelicin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-Sitosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-sitosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Beta-sitosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isopsoralen

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isopsoralen

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isopsoralen

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sitosterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sobatum

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sobatum

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sobatum

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ZINC03982454

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zinc03982454

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Zinc03982454

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zinc03982454

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

angelicin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

beta-sitosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isopsoralen

Role

preferred

Source

TCMBank

Preferred

Yes

Name

poriferast-5-en-3beta-ol;22,23-dihydrostigmasterol;gamma-sitosterol;clionasterol;beta-dihydrofucosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Α-Sitosterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Δ-sitosterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

β-Sitosterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

β–sitosterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

半边莲;马鞭草;威灵仙

Role

TCM_name

Source

TCMBank

Preferred

Name

墨汗莲

Role

TCM_name

Source

TCMBank

Preferred

Name

太子蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

委陵菜;金荞麦;柿蒂;车前子;山慈菇;苎麻根;枇杷叶;蒲公英

Role

TCM_name

Source

TCMBank

Preferred

Name

广霍香;锁阳

Role

TCM_name

Source

TCMBank

Preferred

Name

拳蔘

Role

TCM_name

Source

TCMBank

Preferred

Name

枸杞

Role

TCM_name

Source

TCMBank

Preferred

Name

牛膝;芫花;大蓟;芦根

Role

TCM_name

Source

TCMBank

Preferred

Name

独活;补骨脂;白芷;永宁独活;甘松;柴胡(北柴胡)

Role

TCM_name

Source

TCMBank

Preferred

Name

甘松

Role

TCM_name

Source

TCMBank

Preferred

Name

白芷

Role

TCM_name

Source

TCMBank

Preferred

Name

紫藤

Role

TCM_name

Source

TCMBank

Preferred

Name

胖大海; 甘松

Role

TCM_name

Source

TCMBank

Preferred

Name

草豆蔻

Role

TCM_name

Source

TCMBank

Preferred

Name

路路通;僵蚕

Role

TCM_name

Source

TCMBank

Preferred

Name

路边青

Role

TCM_name

Source

TCMBank

Preferred

Name

高良姜

Role

TCM_name

Source

TCMBank

Preferred

Name

Clematis chinensis

Role

TCM_name2

Source

TCMBank

Preferred

Name

DU HUO; BU GU ZHI; BAI ZHI; YONG NING DU HUO; GAN SONG; CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

LU BIAN QING

Role

TCM_name2

Source

TCMBank

Preferred

Name

Nardostachys jatamansi

Role

TCM_name2

Source

TCMBank

Preferred

Name

Plantago depressa;Cremastra appendiculata;Taraxacum mongolicum

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZI TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Achyranthes bidentata;Daphne genkwa;DA JI II;Phragmites communis Trin

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Alpinia katsumadai

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Alpinia officinarum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Angelica dahurica

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Chinese Wisteria

Role

TCM_name_en

Source

TCMBank

Preferred

Name

DoubIeteeth Pubescent AngeIica; Malaytea Scurfpea; Dahurian Angelica; Chinese Nardostachys; Chinese Thorowax

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Eclipta prostrata

Role

TCM_name_en

Source

TCMBank

Preferred

Name

GAN SONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Liquidambar formosana;Stiff silkworm (Bombyx mori infected with Beauveria bassiana)

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lobelia chinensis; Verbena officinalis; Chinese Clematis Root

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Lycium barbarum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Manyflower Glorybower Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pogostemon cablin;Cynomorium songaricum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Polygonum bistorta

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Potentilla chinensis;Fagopyrum dibotrys;SHI DI;Plantain herb;Asarum sagittarioides;Radix Boehmeriae;PI PA YE;Dandelion

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Pseudostellaria heterophylla

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Seed of Boat-fruited Sterculia; GAN SONG

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(24R)-Ethylcholest-5-en-3

Role

alias

Source

TCMBank

Preferred

Name

(24R)-Stigmast-5-en-3

Role

alias

Source

TCMBank

Preferred

Name

(24S)-stigmast-5-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

(3-beta)-Stigmast-5-en-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R,8S,9S,10R,13R,14R,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3R,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3beta,24S)-Stigmast-5-en-3-ol

Role

alias

Source

TCMBank

Preferred

Name

.beta.-Dihydrofucosterol

Role

alias

Source

TCMBank

Preferred

Name

11027-08-0

Role

alias

Source

TCMBank

Preferred

Name

2-Oxo-(2H)-furo(2,3-h)-1-benzopyran

Role

alias

Source

HERB_v2

Preferred

Name

2-Oxo-(2H)-furo(2,3-h)-1-benzopyran

Role

alias

Source

itcmdb_public

Preferred

Name

2-Oxo-(2H)-furo(2,3-h)-1-benzopyran

Role

alias

Source

TCMBank

Preferred

Name

2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone

Role

alias

Source

TCMBank

Preferred

Name

2-furo[2,3-h]chromenone

Role

alias

Source

TCMBank

Preferred

Name

22,23-Dihydroporiferasterol

Role

alias

Source

TCMBank

Preferred

Name

22,23-Dihydrostigmasterol

Role

alias

Source

HERB_v2

Preferred

Name

22,23-Dihydrostigmasterol

Role

alias

Source

itcmdb_public

Preferred

Name

24-alpha-Ethylcholesterol

Role

alias

Source

TCMBank

Preferred

Name

24-ethylcholest-5-en-3 beta-ol

Role

alias

Source

TCMBank

Preferred

Name

24.beta.-Ethylcholesterol

Role

alias

Source

TCMBank

Preferred

Name

24S-Ethylcholest-5-en-3.beta.-ol

Role

alias

Source

TCMBank

Preferred

Name

24S-Ethylcholest-5-en-3b-ol

Role

alias

Source

TCMBank

Preferred

Name

24b-Ethylcholest-5-en-3b-ol

Role

alias

Source

TCMBank

Preferred

Name

24b-Ethylcholesterol

Role

alias

Source

TCMBank

Preferred

Name

24beta-Ethyl-5-cholesten-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

2H-Furo[2,3-H]-1-benzopyran-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Furo[2,3-H]-1-benzopyran-2-one

Role

alias

Source

HERB_v2

Preferred

Name

2H-Furo[2,3-H]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

2H-Furo[2,3-H]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

2H-Furo[2,3-h]-1-benzopyran-2-one

Role

alias

Source

TCMBank

Preferred

Name

2H-furo[2,3-h]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone

Role

alias

Source

TCMBank

Preferred

Name

39310-13-9

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxy-5-benzofuranacrylic acid gamma-lactone

Role

alias

Source

TCMBank

Preferred

Name

4736-89-4

Role

alias

Source

TCMBank

Preferred

Name

5-19-04-00447 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

5-Stigmasten-3

Role

alias

Source

TCMBank

Preferred

Name

523-50-2

Role

alias

Source

HERB_v2

Preferred

Name

523-50-2

Role

alias

Source

TCMBank

Preferred

Name

523-50-2

Role

alias

Source

itcmdb_public

Preferred

Name

5LI01C78DD

Role

alias

Source

TCMBank

Preferred

Name

8005-42-3

Role

alias

Source

TCMBank

Preferred

Name

83-46-5

Role

alias

Source

HERB_v2

Preferred

Name

83-46-5

Role

alias

Source

itcmdb_public

Preferred

Name

83-47-6

Role

alias

Source

TCMBank

Preferred

Name

A)-Stigmast-5-en-3-ol

Role

alias

Source

TCMBank

Preferred

Name

A-Ethylcholesterol

Role

alias

Source

TCMBank

Preferred

Name

A-Sitosterol

Role

alias

Source

TCMBank

Preferred

Name

A-ol

Role

alias

Source

TCMBank

Preferred

Name

A0956_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

AC-11107

Role

alias

Source

TCMBank

Preferred

Name

AC1L9X94

Role

alias

Source

TCMBank

Preferred

Name

AI3-26020

Role

alias

Source

TCMBank

Preferred

Name

AKOS025401337

Role

alias

Source

TCMBank

Preferred

Name

Ambotz83-46-5

Role

alias

Source

TCMBank

Preferred

Name

Angecin

Role

alias

Source

HERB_v2

Preferred

Name

Angecin

Role

alias

Source

itcmdb_public

Preferred

Name

Angecin

Role

alias

Source

TCMBank

Preferred

Name

Angelicin

Role

alias

Source

TCMBank

Preferred

Name

Angelicin

Role

alias

Source

itcmdb_public

Preferred

Name

Angelicin

Role

alias

Source

HERB_v2

Preferred

Name

Angelicin (coumarin deriv)

Role

alias

Source

TCMBank

Preferred

Name

Angelicin (coumarin derivative)

Role

alias

Source

TCMBank

Preferred

Name

Angelicin plus ultraviolet A radiation [Angelicins]

Role

alias

Source

TCMBank

Preferred

Name

Azuprostat

Role

alias

Source

itcmdb_public

Preferred

Name

Azuprostat

Role

alias

Source

HERB_v2

Preferred

Name

BETA-SITOSTEROL

Role

alias

Source

itcmdb_public

Preferred

Name

BETA-SITOSTEROL

Role

alias

Source

HERB_v2

Preferred

Name

BRN 0153970

Role

alias

Source

TCMBank

Preferred

Name

Betaprost

Role

alias

Source

TCMBank

Preferred

Name

C09060

Role

alias

Source

TCMBank

Preferred

Name

C19654

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 4276

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 5529

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:132823

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:28928

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL393008

Role

alias

Source

TCMBank

Preferred

Name

CTK3E8527

Role

alias

Source

TCMBank

Preferred

Name

Cinchol

Role

alias

Source

itcmdb_public

Preferred

Name

Cinchol

Role

alias

Source

HERB_v2

Preferred

Name

Clionasterol

Role

alias

Source

TCMBank

Preferred

Name

Cupreol

Role

alias

Source

HERB_v2

Preferred

Name

Cupreol

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 201-480-6

Role

alias

Source

TCMBank

Preferred

Name

EINECS 201-481-1

Role

alias

Source

TCMBank

Preferred

Name

Fucosterol, .beta.-dihydro-

Role

alias

Source

TCMBank

Preferred

Name

Furo(2,3-h)coumarin

Role

alias

Source

itcmdb_public

Preferred

Name

Furo(2,3-h)coumarin

Role

alias

Source

TCMBank

Preferred

Name

Furo(2,3-h)coumarin

Role

alias

Source

HERB_v2

Preferred

Name

Furo[5',4':7,8]coumarin

Role

alias

Source

TCMBank

Preferred

Name

HSDB 3554

Role

alias

Source

TCMBank

Preferred

Name

ISOPSORALEN

Role

alias

Source

itcmdb_public

Preferred

Name

ISOPSORALEN

Role

alias

Source

HERB_v2

Preferred

Name

Isopsoralen

Role

alias

Source

TCMBank

Preferred

Name

Isopsoralin

Role

alias

Source

itcmdb_public

Preferred

Name

Isopsoralin

Role

alias

Source

HERB_v2

Preferred

Name

KZJWDPNRJALLNS-OAIXMFQVSA-N

Role

alias

Source

TCMBank

Preferred

Name

LMST01040122

Role

alias

Source

TCMBank

Preferred

Name

LS-1826

Role

alias

Source

TCMBank

Preferred

Name

NSC 18173

Role

alias

Source

TCMBank

Preferred

Name

NSC 8096

Role

alias

Source

TCMBank

Preferred

Name

NSC404563

Role

alias

Source

TCMBank

Preferred

Name

Oprea1_022970

Role

alias

Source

TCMBank

Preferred

Name

Poriferast-5-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

Prostasal

Role

alias

Source

TCMBank

Preferred

Name

Quebrachol

Role

alias

Source

itcmdb_public

Preferred

Name

Quebrachol

Role

alias

Source

HERB_v2

Preferred

Name

Rhamnol

Role

alias

Source

itcmdb_public

Preferred

Name

Rhamnol

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL219424

Role

alias

Source

TCMBank

Preferred

Name

ST023306

Role

alias

Source

TCMBank

Preferred

Name

Sitosterol

Role

alias

Source

itcmdb_public

Preferred

Name

Sitosterol

Role

alias

Source

HERB_v2

Preferred

Name

Sobatum

Role

alias

Source

TCMBank

Preferred

Name

Stigmast-5-en-3

Role

alias

Source

TCMBank

Preferred

Name

Stigmast-5-en-3-beta-ol

Role

alias

Source

TCMBank

Preferred

Name

Stigmast-5-en-3-ol, (3.beta.,24S)-

Role

alias

Source

TCMBank

Preferred

Name

Stigmast-5-en-3-ol, (3b,24S)-

Role

alias

Source

TCMBank

Preferred

Name

Stigmast-5-en-3.beta.-ol, (24S)-

Role

alias

Source

TCMBank

Preferred

Name

Triastonal

Role

alias

Source

itcmdb_public

Preferred

Name

Triastonal

Role

alias

Source

HERB_v2

Preferred

Name

UNII-5LI01C78DD

Role

alias

Source

TCMBank

Preferred

Name

ZINC00073700

Role

alias

Source

TCMBank

Preferred

Name

ZINC6393492

Role

alias

Source

TCMBank

Preferred

Name

alpha-sitosterol

Role

alias

Source

TCMBank

Preferred

Name

b-Dihydrofucosterol

Role

alias

Source

TCMBank

Preferred

Name

beta-sitosterol

Role

alias

Source

TCMBank

Preferred

Name

delta5-Stigmasten-3-beta-ol

Role

alias

Source

TCMBank

Preferred

Name

furo[2,3-h]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

furo[2,3-h]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

furo[2,3-h]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

g-Sitosterol

Role

alias

Source

TCMBank

Preferred

Name

gamma-sitosterol

Role

alias

Source

TCMBank

Preferred

Name

sitosterol, (3beta)-isomer

Role

alias

Source

TCMBank

Preferred

Name

stigmast-5-ene-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

16.化湿药(9-9)

Role

level1_name

Source

TCMBank

Preferred

Name

16.化湿药(9-9)13.补虚药(60-62)2.补阳药(22-23)

Role

level1_name

Source

TCMBank

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

2.清热药(64-64);5.理气药(22-22);4.利水渗湿药(27-27);7.止血药(25-26);9.化痰止咳平喘药(34-34);

Role

level1_name

Source

TCMBank

Preferred

Name

5.理气药(22-22)

Role

level1_name

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

heat-clearing medicinal;qi-regulating medicinal;dampness-resolving medicinal;hemostatic medicinal;cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

qi-regulating medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

1.补气药(15-15)

Role

level2_name

Source

TCMBank

Preferred

Name

2.活血调经药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

3.清热解毒药(30-30)

Role

level2_name

Source

TCMBank

Preferred

Name

4.补阴药(17-17)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating menstruationregulating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

heat-clearing and detoxicating medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

qi-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

yin-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-Dimethylhexyl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-OlIsopsoralenZinc03982454Α-Sitosterol22,23-DihydrostigmasterolAngelicinBeta-SitosterolSitosterolporiferast-5-en-3beta-ol;22,23-dihydrostigmasterol;gamma-sitosterol;clionasterol;beta-dihydrofucosterolΔ-sitosterolβ-Sitosterolβ–sitosterol半边莲;马鞭草;威灵仙墨汗莲太子蔘委陵菜;金荞麦;柿蒂;车前子;山慈菇;苎麻根;枇杷叶;蒲公英广霍香;锁阳拳蔘枸杞牛膝;芫花;大蓟;芦根独活;补骨脂;白芷;永宁独活;甘松;柴胡(北柴胡)甘松白芷紫藤胖大海; 甘松草豆蔻路路通;僵蚕路边青高良姜Clematis chinensisDU HUO; BU GU ZHI; BAI ZHI; YONG NING DU HUO; GAN SONG; CHAI HULU BIAN QINGNardostachys jatamansiPlantago depressa;Cremastra appendiculata;Taraxacum mongolicumZI TENGAchyranthes bidentata;Daphne genkwa;DA JI II;Phragmites communis TrinAlpinia katsumadaiAlpinia officinarumAngelica dahuricaChinese WisteriaDoubIeteeth Pubescent AngeIica; Malaytea Scurfpea; Dahurian Angelica; Chinese Nardostachys; Chinese ThorowaxEclipta prostrataGAN SONGLiquidambar formosana;Stiff silkworm (Bombyx mori infected with Beauveria bassiana)Lobelia chinensis; Verbena officinalis; Chinese Clematis RootLycium barbarumManyflower Glorybower LeafPogostemon cablin;Cynomorium songaricumPolygonum bistortaPotentilla chinensis;Fagopyrum dibotrys;SHI DI;Plantain herb;Asarum sagittarioides;Radix Boehmeriae;PI PA YE;DandelionPseudostellaria heterophyllaSeed of Boat-fruited Sterculia; GAN SONG(24R)-Ethylcholest-5-en-3(24R)-Stigmast-5-en-3(24S)-stigmast-5-en-3beta-ol(3-beta)-Stigmast-5-en-3-ol(3R,8S,9S,10R,13R,14R,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3R,8S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3beta,24S)-Stigmast-5-en-3-ol.beta.-Dihydrofucosterol11027-08-02-Oxo-(2H)-furo(2,3-h)-1-benzopyran2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, .delta.-lactone2-furo[2,3-h]chromenone22,23-Dihydroporiferasterol24-alpha-Ethylcholesterol24-ethylcholest-5-en-3 beta-ol24.beta.-Ethylcholesterol24S-Ethylcholest-5-en-3.beta.-ol24S-Ethylcholest-5-en-3b-ol24b-Ethylcholest-5-en-3b-ol24b-Ethylcholesterol24beta-Ethyl-5-cholesten-3beta-ol2H-Furo[2,3-H]-1-benzopyran-2-one2H-Furo[2,3-H]chromen-2-one3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone39310-13-94-Hydroxy-5-benzofuranacrylic acid gamma-lactone4736-89-45-19-04-00447 (Beilstein Handbook Reference)5-Stigmasten-3523-50-25LI01C78DD8005-42-383-46-583-47-6A)-Stigmast-5-en-3-olA-EthylcholesterolA-SitosterolA-olA0956_SIGMAAC-11107AC1L9X94AI3-26020AKOS025401337Ambotz83-46-5AngecinAngelicin (coumarin deriv)Angelicin (coumarin derivative)Angelicin plus ultraviolet A radiation [Angelicins]AzuprostatBRN 0153970BetaprostC09060C19654CCRIS 4276CCRIS 5529CHEBI:132823CHEBI:28928CHEMBL393008CTK3E8527CincholClionasterolCupreolEINECS 201-480-6EINECS 201-481-1Fucosterol, .beta.-dihydro-Furo(2,3-h)coumarinFuro[5',4':7,8]coumarinHSDB 3554IsopsoralinKZJWDPNRJALLNS-OAIXMFQVSA-NLMST01040122LS-1826NSC 18173NSC 8096NSC404563Oprea1_022970Poriferast-5-en-3beta-olProstasalQuebracholRhamnolSCHEMBL219424ST023306Stigmast-5-en-3Stigmast-5-en-3-beta-olStigmast-5-en-3-ol, (3.beta.,24S)-Stigmast-5-en-3-ol, (3b,24S)-Stigmast-5-en-3.beta.-ol, (24S)-TriastonalUNII-5LI01C78DDZINC00073700ZINC6393492alpha-sitosterolb-Dihydrofucosteroldelta5-Stigmasten-3-beta-olfuro[2,3-h]chromen-2-oneg-Sitosterolgamma-sitosterolsitosterol, (3beta)-isomerstigmast-5-ene-3beta-ol1.解表药(28-28)13.补虚药(60-62)15.祛风湿药(23-26)16.化湿药(9-9)16.化湿药(9-9)13.补虚药(60-62)2.补阳药(22-23)17.温里药(11-13)2.清热药(64-64)2.清热药(64-64);5.理气药(22-22);4.利水渗湿药(27-27);7.止血药(25-26);9.化痰止咳平喘药(34-34);5.理气药(22-22)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinalexterior-releasing medicinalheat-clearing medicinalheat-clearing medicinal;qi-regulating medicinal;dampness-resolving medicinal;hemostatic medicinal;cough-suppressing and panting-calming medicinalinterior-warming medicinalqi-regulating medicinaltonifying and replenishing medicinalwind-dampness dispelling medicinal1.发散风寒药(16-16)1.祛风湿散寒药(13-13)1.补气药(15-15)2.活血调经药(11-11)2.清热燥湿药(10-10)3.清热解毒药(30-30)4.补阴药(17-17)blood-activating menstruationregulating medicinalheat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinalqi-tonifying medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinalyang-tonifying medicinalyin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

189295-00-9523-50-276772-70-883-46-583-47-6

Hit

C0906C1178

Herb

HBIN003610HBIN009707HBIN016087HBIN018082HBIN018278HBIN018279HBIN018280HBIN021132HBIN031079HBIN036721HBIN040583HBIN044158HBIN044239HBIN048968HBIN049222

Npass

NPC157192NPC230301NPC246903NPC51986

Tcmid

119119967199682309723410235142391224065242252489425170259172592329952339443402934628358123719137439379143855839369407375615

Tcmsp

MOL000358MOL000359MOL001488MOL001607MOL001771MOL001986MOL001987MOL002320MOL003395MOL003590MOL008583

Sym Map

SMIT00034SMIT00183SMIT00399SMIT00480SMIT00494SMIT01939SMIT02335SMIT02529SMIT02553SMIT03894SMIT03994SMIT04135SMIT05473SMIT19000SMIT24729SMIT27590

Tcm Id

1007010071112961129711298112991130011301113021130311304113051130611307114421144311444114451144612676144131441415161151621762317624176251762617627176281954019541195422069621553235333126245637467879794

Pub Chem

106581187046721670847222284

Tcmbank

TCMBANKIN010215TCMBANKIN014692TCMBANKIN014897TCMBANKIN028939TCMBANKIN032434TCMBANKIN033294TCMBANKIN034092TCMBANKIN034388TCMBANKIN034519TCMBANKIN037115TCMBANKIN037425TCMBANKIN039061TCMBANKIN050542TCMBANKIN050565TCMBANKIN052631TCMBANKIN052691TCMBANKIN053345TCMBANKIN053374TCMBANKIN054031TCMBANKIN054241TCMBANKIN054457TCMBANKIN055095TCMBANKIN057786TCMBANKIN057834TCMBANKIN058428TCMBANKIN060691

Drug Bank

DB14038

Etcm Ingredient

(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-1,4-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol22,23-Dihydrostigmasterolα-sitosterolβ-Sitosterolγ-Sitosterol

Itcmdb Generated

ITX-INGREDIENT-0A717F87F616ITX-INGREDIENT-15F44139FBEDITX-INGREDIENT-1E778A7DBA36ITX-INGREDIENT-3785F31F8AE3ITX-INGREDIENT-37B7193A6F99ITX-INGREDIENT-50BAD8609C56ITX-INGREDIENT-53D1DCAF030BITX-INGREDIENT-59A208AFBF7BITX-INGREDIENT-791406178257ITX-INGREDIENT-85AE049BC228ITX-INGREDIENT-8DFCC016B793ITX-INGREDIENT-95B5C8D12934ITX-INGREDIENT-9C1F3BCE788FITX-INGREDIENT-A66E9A6DB52AITX-INGREDIENT-AC39B0D49EFFITX-INGREDIENT-B2F2D8E8D32DITX-INGREDIENT-CAE45A71ADFDITX-INGREDIENT-DB24A68DE509ITX-INGREDIENT-E0D6CFB01D7DITX-INGREDIENT-E4163FABC6C2ITX-INGREDIENT-EA665F59C7D7ITX-INGREDIENT-F89E722B476DITX-INGREDIENT-F952E1740146ITX-INGREDIENT-FA58B6E63EF5ITX-INGREDIENT-FB05380C6B67ITX-INGREDIENT-FC9F67D3CEA5

Attributes

Merged source attributes and domain-specific metadata.

3.32486

2.30455

2.41476

Bic

0.735

Cic

0.48249

Phi

1.37516

Sic

0.87327

Log D

2.203

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredientsOther ingredientsOther ingredients,Metabolic ingredients

Alog P

2.2038

Chi 0

9.5436

Chi 1

6.84333

Chi 2

6.27434

In Ch I

InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6HInChI=1S/C27H46O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23-,24+,25-,26-,27+,28+,29-/m1/s1InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Mol Wt

186.166386.6640000000002414.7180000000002

Pmi X

49.110849.111349.1123

Cas Id

83-46-5

Energy

38.7238.7338.75

Sc 3 C

Sc 3 P

Smiles

C([H])([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C([H])([H])C([H]) =C4[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]C([H])([H])([H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]1([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])=C4 [C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4([H])[H])[C@@]3([H])C([H])([H])C1([H])[H])C([H])([H])[H]C([H])([H])([H])[C@]12[C@@]([H])(C([H])([H])C([H])([H])[C@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]3([H])[C @@]([H])([C@@]4(C(C([H])([H])[C@@]([H])(O[H])C([H])([H])C4([H])[H])=C([H])C3([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H]C1(=O)Oc(c(c([H])c([H])o2)c2c([H])c3[H])c3C([H])=C1[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@ @]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])( [H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([ H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([ H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H ])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H ])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C( [H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])([H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H] )C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H] )(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34[H])C([H])([H])[C@]1([H])O[H]C1([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C( [H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]([H])(O[H])C1([H])[H]C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)Cc1([H])c(oc([H])c2[H])c2c(OC(=O)C([H])=C3[H])c3c1[H]c12c(c([H])c([H])c(oc([H])c3[H])c13)C([H])=C([H])C(=O)O2

Zagreb

37 Flag

Chi 3 C

0.89417

Chi 3 P

5.48635

Chi V 0

7.18884

Chi V 1

4.24557

Chi V 2

3.07075

C Count

112930

Kappa 1

9.24218

Kappa 2

3.53875

Kappa 3

1.54687

Mol Log P

2.5392000000000017.388700000000018.02480000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

50.464

Chi 3 Ch

Dipole X

-1.60409-1.60440.52882

Dipole Y

1.30931.309562.00226

Dipole Z

-0.00032-0.000580.0003

Iac Mean

1.406

In Ch Ikey

BUFUFDXBXMUAJU-YSQMORBQSA-NKZJWDPNRJALLNS-VJSFXXLFSA-NKZJWDPNRJALLNS-ZGFRWYMBSA-NXDROKJSWHURZGO-UHFFFAOYSA-N

Is Chiral

Ob Score

11.32611.3263505811.32635119.60017719.600177319.6001773;36.9139058336.9139058336.91390636.9145.8357946296.5885826766.589

Suppress

Tcm Name

半边莲;马鞭草;威灵仙墨汗莲太子蔘委陵菜;金荞麦;柿蒂;车前子;山慈菇;苎麻根;枇杷叶;蒲公英广霍香;锁阳拳蔘枸杞牛膝;芫花;大蓟;芦根独活;补骨脂;白芷;永宁独活;甘松;柴胡(北柴胡)甘松白芷紫藤胖大海; 甘松膜质脚骨脆草豆蔻路路通;僵蚕路边青高良姜

Admet Bbb

-0.087

Chi V 3 C

0.31357

Chi V 3 P

2.21788

Es Sum D O

11.051

Es Sum T N

E Adj Equ

173.925

E Adj Mag

254.084

Hba Count

Hbd Count

Iac Total

28.1201

Jurs Rasa

0.69380.69754

Jurs Rncg

0.31624

Jurs Rncs

7.793348.13219

Jurs Rpcg

0.49391

Jurs Rpcs

4.771785.01037

Jurs Rpsa

0.302450.30619

Jurs Sasa

325.491326.862

Jurs Tasa

225.827228.001

Jurs Tpsa

98.861199.6638

Num Atoms

Num Bonds

Num Rings

Shadow Xy

51.342751.343251.3433

Shadow Xz

26.457126.457526.4577

Shadow Yz

19.880419.880719.8809

Shadow Nu

2.850952.8512.85104

Tcm Name2

Clematis chinensisDU HUO; BU GU ZHI; BAI ZHI; YONG NING DU HUO; GAN SONG; CHAI HULU BIAN QINGMO ZHI JIAO GU CUINardostachys jatamansiPlantago depressa;Cremastra appendiculata;Taraxacum mongolicumZI TENG

V Adj Equ

125.845

V Adj Mag

160

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/isopsoralen.mol2/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/beta-sitosterol.mol2/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/墨汗莲/structure/3D/Sitosterol.mol2/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/枸杞/Structure/beta-sitosterol.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/路路通/Structure/beta-Sitosterol.mol2/TCM_database/16.化湿药(9-9)/广霍香/structure/beta-sitosterol.mol2/TCM_database/16.化湿药(9-9)/草豆蔻/3D/beta-Sitosterol.mol2/TCM_database/17.温里药(11-13)/高良姜/structure/beta-Sitosterol.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/委陵菜/structure/beta-sitosterol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/beta-sitosterol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/拳蔘/Structure/beta-sitosterol.mol2/TCM_database/2003_3d_all/2370.mol2/TCM_database/2003_3d_all/458.mol2/TCM_database/2007_3d_all/19983.mol2/TCM_database/2007_3d_all/19984.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/angelicin.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/beta-sitosterol.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/胖大海/structure/beta-Sitosterol.mol2; /TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/beta-sitosterol.mol2

Reference

2, 177, 660, 15212, 4, 377, 519, 658, 660, 1521, 2529, 2545, 2575, 2576, 2579, 3026, 3061, 3069, 3074, 3075, 3786, 3807, 3854,4163, 4369, 4459, 4483, 4488, 4502, 4520, 4527, 4607, 4646, 4665, 4669,4676, 4686, 4696, 4706, 4707, 4722, 4736, 4767, 4769, 4799, 4980, 4994,5059, 5288, 5382, 5400, 5421, 5427, 5461, 5501, 5508.2, 6, 541, 630, 6586

Chi V 3 Ch

Dipole Mag

2.070762.070832.07091

Es Sum Aa N

Es Sum Aa O

5.203

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

5.117

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

7.52604

Kappa 2 Am

2.55808

Kappa 3 Am

1.03202

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

7.096

Es Sum Aa Nh

Es Sum Aaa C

1.562

Es Sum Aas C

1.488

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.154

Es Sum Dss C

-0.342

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-108.6-109.488

Jurs Dpsa 3

36.490336.5561

Jurs Fnsa 1

0.666820.66748

Jurs Fnsa 2

-0.66923-0.6699

Jurs Fnsa 3

-0.09053-0.0918

Jurs Fpsa 1

0.332510.33317

Jurs Fpsa 2

0.195550.19593

Jurs Fpsa 3

0.020510.02111

Jurs Pnsa 1

217.046218.175

Jurs Pnsa 2

-217.828-218.962

Jurs Pnsa 3

-29.5879-29.879

Jurs Ppsa 1

108.445108.687

Jurs Ppsa 3

6.677146.90242

Jurs Wnsa 1

70.646371.3131

Jurs Wnsa 2

-70.9011-71.5703

Jurs Wnsa 3

-9.67116-9.72534

Jurs Wpsa 1

35.297935.5256

Jurs Wpsa 3

2.173352.25614

Num Pi Bonds

Tcm Name En

Achyranthes bidentata;Daphne genkwa;DA JI II;Phragmites communis TrinAlpinia katsumadaiAlpinia officinarumAngelica dahuricaChinese WisteriaDoubIeteeth Pubescent AngeIica; Malaytea Scurfpea; Dahurian Angelica; Chinese Nardostachys; Chinese ThorowaxEclipta prostrataGAN SONGLiquidambar formosana;Stiff silkworm (Bombyx mori infected with Beauveria bassiana)Lobelia chinensis; Verbena officinalis; Chinese Clematis RootLycium barbarumManyflower Glorybower LeafMembranous Casearia*Pogostemon cablin;Cynomorium songaricumPolygonum bistortaPotentilla chinensis;Fagopyrum dibotrys;SHI DI;Plantain herb;Asarum sagittarioides;Radix Boehmeriae;PI PA YE;DandelionPseudostellaria heterophyllaSeed of Boat-fruited Sterculia; GAN SONG

Level1 Name

1.解表药(28-28)13.补虚药(60-62)15.祛风湿药(23-26)16.化湿药(9-9)16.化湿药(9-9)13.补虚药(60-62)2.补阳药(22-23)17.温里药(11-13)2.清热药(64-64)2.清热药(64-64);5.理气药(22-22);4.利水渗湿药(27-27);7.止血药(25-26);9.化痰止咳平喘药(34-34);5.理气药(22-22)8.活血化瘀药(33-33)9.化痰止咳平喘药(34-34); 5.理气药(22-22)

Level2 Name

1.发散风寒药(16-16)1.祛风湿散寒药(13-13)1.补气药(15-15)2.活血调经药(11-11)2.清化热痰药(15-15)2.清热燥湿药(10-10)3.清热解毒药(30-30)4.补阴药(17-17)

Admet Psa 2 D

38.785

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.203

Admet Ext Ppb

-1.92583

Drug Likeness

0.4360.4880.506

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.378062.37808

Shadow Xyfrac

0.71814

Shadow Xzfrac

0.80272

Shadow Yzfrac

0.79279

Strain Energy

19.8619.8719.89

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

186.032

Molecular Sasa

342.128

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.693689.693729.69373

Shadow Ylength

7.375257.375287.37529

Shadow Zlength

3.400053.400113.40015

Level1 Name En

blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinal; qi-regulating medicinaldampness-resolving medicinaldampness-resolving medicinal,tonifying and replenishing medicinalexterior-releasing medicinalheat-clearing medicinalheat-clearing medicinal;qi-regulating medicinal;dampness-resolving medicinal;hemostatic medicinal;cough-suppressing and panting-calming medicinalinterior-warming medicinalqi-regulating medicinaltonifying and replenishing medicinalwind-dampness dispelling medicinal

Level2 Name En

blood-activating menstruationregulating medicinalclearing and heat-phlegm resolving medicinalheat-clearing and dampness-drying medicinalheat-clearing and detoxicating medicinalqi-tonifying medicinalwind-cold-dispersingwind-dampness dispelling and cold dispersing medicinalyang-tonifying medicinalyin-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3CC[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)CCC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(C)CCC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

Molecular Savol

308.407

Molecule Weight

186.17386.73414.713|414.79414.79

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-8.18309

Admet Solubility

-3.646

Canonical Smiles

C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3CCC(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)CCCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C

Minimized Energy

18.86

Molecular Weight

386.350414.390426.390

Molecular Volume

127.59128.62336337338339340341343346348

Molecular Weight

0186.16 g/mol186.164414.71414.71 g/mol415417429

Molecule Formula

C11H6O3C29H50OC29H50O|c29h50o

Num Macro Chains

Molecular Formula

C27H46OC29H50OC30H50O

Molecular Formula

C11H6O3C29H50OC29H52OC30H52O

Molecular Formula

C11H6O3C27H46OC29H50O

Num Rotatable Bonds

056

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

34.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

66.26

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.959

Admet Ext Hepatotoxic

0.453524

Admet Unknown Alog P98

Molecular Surface Area

168.47

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

2039.44

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.193

Admet Ext Ppb Applicability#Md

14.2404

Fda Maximum Daily Dose (Fdamdd)

0.0220.5850.7300.7420.777

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

14.3299

Admet Ext Ppb Applicability#Mdpvalue

0.0000343.4e-05

Molecular Fractional Polar Surface Area

0.234

Admet Ext Hepatotoxic Applicability#Md

13.1746

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.0000121.2e-05

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0000011e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.4360.4390.4720.488