IngredientID 20968

Gypsogenin

C30H46O4

Relationship Network

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Herb: 8Ingredient: 1Target: 6Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20968
Core Entity Id: 26491
Source Entity Count: 1
Preferred Name: Gypsogenin
Name En
Pubchem Id: 92825
Smiles Canonical: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: QMHCWDVPABYZMC-MYPRUECHSA-N
Inchi: InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Isomeric Smiles: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O
Cas Id
Ob Score: 26.7726
Mol Logp: 6.4126
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.3610
Polar Surface Area: 75.0000
Molecular Volume: 354.0000
Alogp: 6.0000

Names

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

Name

Gypsogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gypsogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Gypsogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gypsogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

gypsogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(3beta,4alpha)-3-Hydroxy-23-oxoolean-12-en-28-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

(3beta,4alpha)-3-Hydroxy-23-oxoolean-12-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Name

(3beta,4alpha)-3-Hydroxy-23-oxoolean-12-en-28-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-methanoyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Role

alias

Source

TCMBank

Preferred

Name

3-Hydroxy-23-oxo-olean-12-en-28-oic acid, (3-beta,4-alpha)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

3beta-hydroxy-23-oxoolean-12-en-28-oic acid

Role

alias

Source

TCMBank

Preferred

Name

639-14-5

Role

alias

Source

TCMBank

Preferred

Name

639-14-5

Role

alias

Source

itcmdb_public

Preferred

Name

639-14-5

Role

alias

Source

HERB_v2

Preferred

Name

Albsapogenin

Role

alias

Source

HERB_v2

Preferred

Name

Albsapogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Albsapogenin

Role

alias

Source

TCMBank

Preferred

Name

Astrantiagenin D

Role

alias

Source

itcmdb_public

Preferred

Name

Astrantiagenin D

Role

alias

Source

HERB_v2

Preferred

Name

Astrantiagenin D

Role

alias

Source

TCMBank

Preferred

Name

BUOYQGLRFDDTLB-KBIKRTHESA-N

Role

alias

Source

TCMBank

Preferred

Name

C08950

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:5580

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL261695

Role

alias

Source

TCMBank

Preferred

Name

EINECS 211-353-7

Role

alias

Source

TCMBank

Preferred

Name

Githagenin

Role

alias

Source

HERB_v2

Preferred

Name

Githagenin

Role

alias

Source

TCMBank

Preferred

Name

Githagenin

Role

alias

Source

itcmdb_public

Preferred

Name

Gypsogenin

Role

alias

Source

TCMBank

Preferred

Name

Gypsophila paniculata saponin (swiss standard saponin)

Role

alias

Source

TCMBank

Preferred

Name

Gypsophilasapogenin

Role

alias

Source

TCMBank

Preferred

Name

Gypsophilasapogenin

Role

alias

Source

itcmdb_public

Preferred

Name

Gypsophilasapogenin

Role

alias

Source

HERB_v2

Preferred

Name

Gypsophilasaponin

Role

alias

Source

TCMBank

Preferred

Name

Gypsophilasaponin

Role

alias

Source

itcmdb_public

Preferred

Name

Gypsophilasaponin

Role

alias

Source

HERB_v2

Preferred

Name

Olean-12-en-28-oic acid, 3-beta-hydroxy-23-oxo-

Role

alias

Source

TCMBank

Preferred

Name

Saponin-gypsophila

Role

alias

Source

HERB_v2

Preferred

Name

Saponin-gypsophila

Role

alias

Source

TCMBank

Preferred

Name

Saponin-gypsophila

Role

alias

Source

itcmdb_public

Preferred

Name

albasapogenin

Role

alias

Source

HERB_v2

Preferred

Name

albasapogenin

Role

alias

Source

itcmdb_public

Preferred

Name

麦仙翁; 山银柴胡; 银柴胡

Role

TCM_name

Source

TCMBank

Preferred

Name

MAI XIAN WENG; YIN CHAI HU; SHAN YIN CHAI HU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Githago Agrostemma; Common CorncockIe; Lanceolate Starwort ; Pacific Gypsophila; Pacific Gypsophila

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(3beta,4alpha)-3-Hydroxy-23-oxoolean-12-en-28-oic acid(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-methanoyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid3-Hydroxy-23-oxo-olean-12-en-28-oic acid, (3-beta,4-alpha)- (9CI)3beta-hydroxy-23-oxoolean-12-en-28-oic acid639-14-5AlbsapogeninAstrantiagenin DBUOYQGLRFDDTLB-KBIKRTHESA-NC08950CHEBI:5580CHEMBL261695EINECS 211-353-7GithageninGypsophila paniculata saponin (swiss standard saponin)GypsophilasapogeninGypsophilasaponinOlean-12-en-28-oic acid, 3-beta-hydroxy-23-oxo-Saponin-gypsophilaalbasapogenin麦仙翁; 山银柴胡; 银柴胡MAI XIAN WENG; YIN CHAI HU; SHAN YIN CHAI HUGithago Agrostemma; Common CorncockIe; Lanceolate Starwort ; Pacific Gypsophila; Pacific Gypsophila

Cross References

Trusted external identifiers retained for this final record.

Cas

639-14-5

Herb

HBIN028728

Npass

NPC298554

Tcmid

9182

Tcmsp

MOL009992

Sym Map

SMIT01438SMIT11071

Tcm Id

3877

Pub Chem

92825

Tcmbank

TCMBANKIN039545TCMBANKIN051682

Etcm Ingredient

Gypsogenin

Itcmdb Generated

ITX-INGREDIENT-CBBF9E5D341BITX-INGREDIENT-A561790EAB24

Attributes

Merged source attributes and domain-specific metadata.

Alog P

In Ch I

InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

Mol Wt

470.6940000000003

Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C

37 Flag

C Count

Mol Log P

6.412600000000007

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

QMHCWDVPABYZMC-MYPRUECHSA-N

Ob Score

26.77256613

Suppress

Tcm Name

麦仙翁; 山银柴胡; 银柴胡

Tcm Name2

MAI XIAN WENG; YIN CHAI HU; SHAN YIN CHAI HU

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/王不留行/3D/gypsogenin.mol2

Reference

6, 658

Num Hdonors

Tcm Name En

Githago Agrostemma; Common CorncockIe; Lanceolate Starwort ; Pacific Gypsophila; Pacific Gypsophila

Num H Donors

Drug Likeness

0.361

Num Hacceptors

Isomeric Smiles

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O

Molecule Weight

470.76

Num H Acceptors

Canonical Smiles

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)O)C)C)C2C1)C)C(=O)O)C

Herb Alias Names

Albsapogenin639-14-5GithageninAstrantiagenin DGypsophilasapogeninGypsophilasaponinSaponin-gypsophilaalbasapogenin(3beta,4alpha)-3-Hydroxy-23-oxoolean-12-en-28-oic acid

Molecular Weight

470.340

Molecular Volume

354

Molecular Weight

470.7 g/mol

Molecule Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Molecular Formula

C30H46O4

Num Rotatable Bonds

Link Ingredient Id

1438.0

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.465

Quantitative Estimate Of Drug Likeness（Qed）

0.361