IngredientID 5309

Zinc04027388

C30H50O

Relationship Network

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Herb: 12Ingredient: 1Reference: 4Target: 5Links: 21

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5309
Core Entity Id: 9090
Source Entity Count: 1
Preferred Name: Zinc04027388
Name En
Pubchem Id: 115250
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])C(=C([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[ H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C30H50O
Molecular Weight: 426.7290
Inchikey: DYTVUYVLJDSMFA-UHFFFAOYSA-N
Inchi: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
Isomeric Smiles: CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)C
Cas Id: 464-98-2
Ob Score: 11.0859
Mol Logp: 8.0248
Num H Donors: 0
Num H Acceptors: 1
Num Rotatable Bonds: 0
Drug Likeness: 0.2840
Polar Surface Area: 20.0000
Molecular Volume: 345.0000
Alogp: 7.0000

Names

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

Name

(3S,4Ar,6Ar,6As,6Br,8Ar,12S,12As,14Ar,14Br)-4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylene-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Hexadecahydropicen-3-Ol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isolactucerol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pseudotaraxasterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Taraxasterol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Taraxasterol Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Zinc04027388

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Ψ-Taraxasteryl Acetate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(3S,4Ar,6Ar,6As,6Br,8Ar,12S,12As,14Ar,14Br)-4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylene-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Hexadecahydropicen-3-Ol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(3S,4aR,6aR,6aS,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3s,4ar,6ar,6as,6br,8ar,12s,12as,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(3s,4ar,6ar,6as,6br,8ar,12s,12as,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

20-taraxasten-3-ol; 3beta-form

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

20-taraxasten-3-ol; 3beta-form

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isolactucerol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isolactucerol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isolactucerol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isolactucerol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isolactucerol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pseudotaraxasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pseudotaraxasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pseudotaraxasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Psi-taraxasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Psi-taraxasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taraxasterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Taraxasterol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taraxasterol Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Taraxasterol acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Taraxasterol acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Taraxasterol acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taraxasteryl Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Taraxasteryl acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Taraxasteryl acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

ZINC04027388

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Zinc04027388

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Zinc04027388

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Zinc04027388

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(3S,4Ar,6Ar,6Ar,6Br,8Ar,12S,12Ar,14Ar,14Br)-4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylene-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Hexadecahydropicen-3-Yl] Acetate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

[(3s,4ar,6ar,6ar,6br,8ar,12s,12ar,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

[(3s,4ar,6ar,6ar,6br,8ar,12s,12ar,14ar,14br)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

pseudotaraxasterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pseudotaraxasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

psi-taraxasterol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

psi-taraxasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

taraxasterol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

taraxasteryl acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

taraxasteryl,acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Ψ-Taraxasterol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Ψ-taraxasterol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

中国旋覆花;蒲公英;金沸草;木香;药用蒲公英;旋覆花;大花旋覆花草

Role

TCM_name

Source

TCMBank

Preferred

Name

小蓟

Role

TCM_name

Source

TCMBank

Preferred

Name

药用蒲公英

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAO JI

Role

TCM_name2

Source

TCMBank

Preferred

Name

YAO YONG PU GONG YING

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHONG GUO XUAN FU HUA;PU GONG YING;JIN FEI CAO;MU XIANG;YAO YONG PU GONG YING;XUAN FU HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese InuIa;Mongolian Dandelion;Japanese Inula;Common Aucklandia (Costustoot);Officinal Dandel ion

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Officinal Dandelion

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Setose Thistle

Role

TCM_name_en

Source

TCMBank

Preferred

Name

XIAO JI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3S,4Ar,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,4Ar,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(3S,4aR,6aR,6aS,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4aS,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,4aS,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

alias

Source

TCMBank

Preferred

Name

(3S,6aR,6bR,8aR,12S,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol

Role

alias

Source

SymMap_v2

Preferred

Name

(3S,6aR,6bR,8aS,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(3S,6aR,6bR,8aS,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

Role

alias

Source

HERB_v2

Preferred

Name

(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate

Role

alias

Source

itcmdb_public

Preferred

Name

-Taraxasterol

Role

alias

Source

itcmdb_public

Preferred

Name

-Taraxasterol

Role

alias

Source

HERB_v2

Preferred

Name

105609-34-5

Role

alias

Source

itcmdb_public

Preferred

Name

105609-34-5

Role

alias

Source

HERB_v2

Preferred

Name

1059-14-9

Role

alias

Source

HERB_v2

Preferred

Name

1059-14-9

Role

alias

Source

SymMap_v2

Preferred

Name

1059-14-9

Role

alias

Source

itcmdb_public

Preferred

Name

20-Taraxasten-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

20-Taraxasten-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

464-98-2

Role

alias

Source

HERB_v2

Preferred

Name

464-98-2

Role

alias

Source

itcmdb_public

Preferred

Name

6426-43-3

Role

alias

Source

HERB_v2

Preferred

Name

6426-43-3

Role

alias

Source

itcmdb_public

Preferred

Name

64SK2ERN9P

Role

alias

Source

HERB_v2

Preferred

Name

64SK2ERN9P

Role

alias

Source

itcmdb_public

Preferred

Name

9F07Z33516

Role

alias

Source

itcmdb_public

Preferred

Name

9F07Z33516

Role

alias

Source

HERB_v2

Preferred

Name

AKOS032948443

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS040762231

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040762231

Role

alias

Source

HERB_v2

Preferred

Name

AS-82296

Role

alias

Source

HERB_v2

Preferred

Name

AS-82296

Role

alias

Source

itcmdb_public

Preferred

Name

Acetate(3beta,18alpha,19alpha)-Urs-20-en-3-ol

Role

alias

Source

HERB_v2

Preferred

Name

Acetate(3beta,18alpha,19alpha)-Urs-20-en-3-ol

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:179065

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:179065

Role

alias

Source

HERB_v2

Preferred

Name

CS-0017104

Role

alias

Source

itcmdb_public

Preferred

Name

CS-0017104

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20553467

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20553467

Role

alias

Source

HERB_v2

Preferred

Name

EX-A6771

Role

alias

Source

itcmdb_public

Preferred

Name

EX-A6771

Role

alias

Source

HERB_v2

Preferred

Name

FS-9898

Role

alias

Source

itcmdb_public

Preferred

Name

FS-9898

Role

alias

Source

HERB_v2

Preferred

Name

HY-N1555

Role

alias

Source

HERB_v2

Preferred

Name

HY-N1555

Role

alias

Source

itcmdb_public

Preferred

Name

Isolactucerol

Role

alias

Source

itcmdb_public

Preferred

Name

Isolactucerol

Role

alias

Source

HERB_v2

Preferred

Name

LACTUCEROL ACETATE

Role

alias

Source

HERB_v2

Preferred

Name

LACTUCEROL ACETATE

Role

alias

Source

itcmdb_public

Preferred

Name

Lactucerol

Role

alias

Source

HERB_v2

Preferred

Name

Lactucerol

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 401400

Role

alias

Source

HERB_v2

Preferred

Name

NSC 401400

Role

alias

Source

itcmdb_public

Preferred

Name

Psi-taraxasterol acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Psi-taraxasterol acetate

Role

alias

Source

HERB_v2

Preferred

Name

SAUSSUROL ACETATE

Role

alias

Source

itcmdb_public

Preferred

Name

SAUSSUROL ACETATE

Role

alias

Source

HERB_v2

Preferred

Name

Saussurol

Role

alias

Source

HERB_v2

Preferred

Name

Saussurol

Role

alias

Source

itcmdb_public

Preferred

Name

Taraxasterol

Role

alias

Source

SymMap_v2

Preferred

Name

Taraxasterol acetate

Role

alias

Source

HERB_v2

Preferred

Name

Taraxasterol acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Taraxasteryl acetate

Role

alias

Source

HERB_v2

Preferred

Name

Taraxasteryl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-64SK2ERN9P

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-64SK2ERN9P

Role

alias

Source

HERB_v2

Preferred

Name

UNII-9F07Z33516

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-9F07Z33516

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20(30)-en-3-ol acetate

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20(30)-en-3-ol acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-20(30)-en-3-ol, (3.beta.,5xi,9xi,13xi,18xi,19.alpha.)-

Role

alias

Source

SymMap_v2

Preferred

Name

Urs-20-en-3-ol, (3.beta.,5xi,9xi,13xi,18xi,19.alpha.)-

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20-en-3-ol, (3.beta.,5xi,9xi,13xi,18xi,19.alpha.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Urs-20-en-3-yl acetate

Role

alias

Source

HERB_v2

Preferred

Name

Urs-20-en-3-yl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

Role

alias

Source

itcmdb_public

Preferred

Name

[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate

Role

alias

Source

HERB_v2

Preferred

Name

alpha-lactucerol

Role

alias

Source

HERB_v2

Preferred

Name

alpha-lactucerol

Role

alias

Source

itcmdb_public

Preferred

Name

anthesterin

Role

alias

Source

itcmdb_public

Preferred

Name

anthesterin

Role

alias

Source

HERB_v2

Preferred

Name

psi-Taraxasterol

Role

alias

Source

HERB_v2

Preferred

Name

psi-Taraxasterol

Role

alias

Source

itcmdb_public

Preferred

Name

psi-Taraxasteryl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

psi-Taraxasteryl acetate

Role

alias

Source

HERB_v2

Preferred

Name

taraxasterin

Role

alias

Source

itcmdb_public

Preferred

Name

taraxasterin

Role

alias

Source

HERB_v2

Preferred

Name

taraxasterol acetate

Role

alias

Source

TCMBank

Preferred

Name

ψ- taraxasterol

Role

alias

Source

TCMBank

Preferred

Name

7.止血药(25-26)

Role

level1_name

Source

TCMBank

Preferred

Name

hemostatic medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.凉血止血药(8-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-cooling hemostatic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3S,4Ar,6Ar,6As,6Br,8Ar,12S,12As,14Ar,14Br)-4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylene-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Hexadecahydropicen-3-OlIsolactucerolPseudotaraxasterolTaraxasterolTaraxasterol AcetateΨ-Taraxasteryl Acetate20-taraxasten-3-ol; 3beta-formPsi-taraxasterolTaraxasteryl Acetate[(3S,4Ar,6Ar,6Ar,6Br,8Ar,12S,12Ar,14Ar,14Br)-4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylene-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Hexadecahydropicen-3-Yl] Acetatetaraxasteryl,acetateΨ-Taraxasterol中国旋覆花;蒲公英;金沸草;木香;药用蒲公英;旋覆花;大花旋覆花草小蓟药用蒲公英XIAO JIYAO YONG PU GONG YINGZHONG GUO XUAN FU HUA;PU GONG YING;JIN FEI CAO;MU XIANG;YAO YONG PU GONG YING;XUAN FU HUAChinese InuIa;Mongolian Dandelion;Japanese Inula;Common Aucklandia (Costustoot);Officinal Dandel ionOfficinal DandelionSetose Thistle(3S,4Ar,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol(3S,4aR,6aR,6aS,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol(3S,4aS,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol(3S,4aS,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol(3S,6aR,6bR,8aR,12S,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol(3S,6aR,6bR,8aS,12S,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) acetate-Taraxasterol105609-34-51059-14-920-Taraxasten-3-ol464-98-26426-43-364SK2ERN9P9F07Z33516AKOS032948443AKOS040762231AS-82296Acetate(3beta,18alpha,19alpha)-Urs-20-en-3-olCHEBI:179065CS-0017104DTXSID20553467EX-A6771FS-9898HY-N1555LACTUCEROL ACETATELactucerolNSC 401400Psi-taraxasterol acetateSAUSSUROL ACETATESaussurolUNII-64SK2ERN9PUNII-9F07Z33516Urs-20(30)-en-3-ol acetateUrs-20(30)-en-3-ol, (3.beta.,5xi,9xi,13xi,18xi,19.alpha.)-Urs-20-en-3-ol, (3.beta.,5xi,9xi,13xi,18xi,19.alpha.)-Urs-20-en-3-yl acetate[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetatealpha-lactucerolanthesterinpsi-Taraxasteryl acetatetaraxasterinψ- taraxasterol7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

1059-14-9464-98-26426-43-3

Hit

C0645

Herb

HBIN003515HBIN009623HBIN009627HBIN030838HBIN041083HBIN041109HBIN045518HBIN045530HBIN045532HBIN045535HBIN045536HBIN048973HBIN049250HBIN049252

Npass

NPC205939NPC228113NPC23188NPC84868

Tcmid

18057206882068920690206912365632636326373482039427

Tcmsp

MOL000596MOL001508MOL003156MOL004085MOL004111MOL006101MOL008558

Sym Map

SMIT00196SMIT03154SMIT03913SMIT05283SMIT06084SMIT07773SMIT09827SMIT17854SMIT17855SMIT27014

Tcm Id

23520249996326348774

Pub Chem

1152501230510812305110129904719137704689138113838138893521397005314570602614615892414615939715560344247210463034659441686469422395270604527060560498361014867496301707727399738483

Tcmbank

TCMBANKIN000695TCMBANKIN008755TCMBANKIN018732TCMBANKIN025430TCMBANKIN036766TCMBANKIN037524TCMBANKIN041069TCMBANKIN041800TCMBANKIN048845TCMBANKIN051537TCMBANKIN060366TCMBANKIN060367TCMBANKIN060368

Etcm Ingredient

IsolactucerolTaraxasterol[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetatepseudotaraxasterolpsi-taraxasteroltaraxasteryl,acetateψ-taraxasterol

Itcmdb Generated

ITX-INGREDIENT-09A8369156CEITX-INGREDIENT-162280869E6DITX-INGREDIENT-3BC2779D95F0ITX-INGREDIENT-42D8ECDF7B20ITX-INGREDIENT-5394D2C8227DITX-INGREDIENT-7A8C6833266EITX-INGREDIENT-8C537CA9C8D0ITX-INGREDIENT-94AEC3BA8ADEITX-INGREDIENT-9B2E46249669ITX-INGREDIENT-B5FC83452071ITX-INGREDIENT-DB29B2DCFC8BITX-INGREDIENT-DC2BA1A5F99CITX-INGREDIENT-FC83CEECA273

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24+,25-,27-,28+,29-,30-/m1/s1InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1

Mol Wt

426.7290000000002426.7290000000003468.7660000000003468.7660000000004

Cas Id

464-98-2

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])C(=C([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[ H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)CCC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)CCC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)CCC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C[C@@]1([H])(O[H])C([C@]2([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])C(=C([H])[H])C([H])([H])C3([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C4( [H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

37 Flag

C Count

3032

Mol Log P

8.024800000000018.595600000000006

N Count

O Count

P Count

S Count

Version

v1,v2v2

In Ch Ikey

DYTVUYVLJDSMFA-UHFFFAOYSA-NNGFFRJBGMSPDMS-VPUBHQHASA-NNGFFRJBGMSPDMS-ZJJHUPNDSA-NSFEUTIOWNUGQMZ-ZHLOSDGBSA-NXWMMEBCFHUKHEX-MRTCRTFGSA-NXWMMEBCFHUKHEX-UKBZFVJFSA-NXWMMEBCFHUKHEX-ZJJHUPNDSA-N

Ob Score

11.0858755811.08587611.08612.6566858312.65668612.65717.5958398317.5958417.59639.75339.75300839.7530083643.07543.0754675443.0754688.1887573088.1898.6699388.6699381648.67

Suppress

Tcm Name

中国旋覆花;蒲公英;金沸草;木香;药用蒲公英;旋覆花;大花旋覆花草小蓟药用蒲公英

Tcm Name2

XIAO JIYAO YONG PU GONG YINGZHONG GUO XUAN FU HUA;PU GONG YING;JIN FEI CAO;MU XIANG;YAO YONG PU GONG YING;XUAN FU HUA

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/蒲公英/Taraxacum mongolicum/Structure/taraxasteryl acetate.mol2/TCM_database/2003_3d_all/8071.mol2/TCM_database/2007_3d_all/18071.mol2/TCM_database/2007_3d_all/20705.mol2/TCM_database/2007_3d_all/20706.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/小蓟/Structures/taraxasterol.mol2

Reference

2, 660531566, 660660

Num Hdonors

Tcm Name En

Chinese InuIa;Mongolian Dandelion;Japanese Inula;Common Aucklandia (Costustoot);Officinal Dandel ion Officinal DandelionSetose ThistleXIAO JI

Level1 Name

7.止血药(25-26)

Level2 Name

1.凉血止血药(8-9)

Num H Donors

Drug Likeness

0.2840.389

Num Hacceptors

Level1 Name En

hemostatic medicinal

Level2 Name En

blood-cooling hemostatic medicinal

Isomeric Smiles

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)CC[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)CC[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C)C)C)(C)C)O)CC[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)CC[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)OC(=O)C)CC[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)CC[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C

Molecule Weight

426.8468.84

Num H Acceptors

Canonical Smiles

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)O)CCC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC=C1C)C)C)C)(C)C)OC(=O)C)CCC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)CCC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)OC(=O)C)C

Molecular Weight

426.390468.400

Molecular Volume

345372

Molecular Weight

426.7 g/mol426.72427468.8 g/mol

Molecule Formula

C30H50OC32H52O2

Molecular Formula

C30H50OC32H52O2

Molecular Formula

C30H50OC32H52O2

Molecular Formula

C30H50OC32H52O2

Num Rotatable Bonds

Molecular Polar Surface Area

2026

Fda Maximum Daily Dose (Fdamdd)

0.7680.8040.8230.8940.9520.9610.977

Quantitative Estimate Of Drug Likeness（Qed）

0.2840.389