IngredientID 20557

Glyyunnansapogenin b

C30H48O5

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20557
Core Entity Id: 26032
Source Entity Count: 1
Preferred Name: Glyyunnansapogenin b
Name En
Pubchem Id: 131346
Smiles Canonical: C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C([H])([H])[H])(C(=O)O[H])[C@]([H])(O[H])C2([H])[H])[C@@]2(C([H])([H])[H])C(=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])O[H])[C@]1([H])O[H]
Molecular Formula: C30H48O5
Molecular Weight: 488.7090
Inchikey: ZXWLSOQCDSAYHO-CXPCWDADSA-N
Inchi: InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,23-,25+,26+,27+,28-,29-,30-/m1/s1
Isomeric Smiles: C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C
Cas Id
Ob Score
Mol Logp: 5.1768
Num H Donors: 4
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.4020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Glyyunnansapogenin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glyyunnansapogenin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Glyyunnansapogenin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Glyyunnansapogenin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

云南甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

YUN NAN GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yunnan Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

131177-50-9

Role

alias

Source

itcmdb_public

Preferred

Name

131177-50-9

Role

alias

Source

HERB_v2

Preferred

Name

3,21,23-Trihydroxyolean-12-en-29-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3,21,23-Trihydroxyolean-12-en-29-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3beta,21alpha,24-Trihydroxyolean-12-en-30-oic acid

Role

alias

Source

HERB_v2

Preferred

Name

3beta,21alpha,24-Trihydroxyolean-12-en-30-oic acid

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:173141

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:173141

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID00927107

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID00927107

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-29-oic acid, 3,21,23-trihydroxy-, (3beta,4beta,20beta,21alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

Olean-12-en-29-oic acid, 3,21,23-trihydroxy-, (3beta,4beta,20beta,21alpha)-

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

云南甘草YUN NAN GAN CAOYunnan Licorice(2S,3R,4aS,6aR,6aS,6bR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid131177-50-93,21,23-Trihydroxyolean-12-en-29-oic acid3beta,21alpha,24-Trihydroxyolean-12-en-30-oic acidCHEBI:173141DTXSID00927107Olean-12-en-29-oic acid, 3,21,23-trihydroxy-, (3beta,4beta,20beta,21alpha)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028210

Tcmid

8857

Pub Chem

131346

Tcmbank

TCMBANKIN051296

Etcm Ingredient

Glyyunnansapogenin B

Itcmdb Generated

ITX-INGREDIENT-6058352ED4F4ITX-INGREDIENT-7CF1CD4A4443

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,23-,25+,26+,27+,28-,29-,30-/m1/s1

Mol Wt

488.7090000000002

Smiles

C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C([H])([H])[H])(C(=O)O[H])[C@]([H])(O[H])C2([H])[H])[C@@]2(C([H])([H])[H])C(=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])O[H])[C@]1([H])O[H]

Mol Log P

5.176800000000006

In Ch Ikey

ZXWLSOQCDSAYHO-CXPCWDADSA-N

Tcm Name

云南甘草

Tcm Name2

YUN NAN GAN CAO

Mol2 Path

/TCM_database/2003_3d_all/3513.mol2

Reference

160

Num Hdonors

Tcm Name En

Yunnan Licorice

Drug Likeness

0.402

Num Hacceptors

Isomeric Smiles

C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@H]1C[C@]([C@@H](C2)O)(C)C(=O)O)C

Canonical Smiles

CC12CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C1CC(C(C2)O)(C)C(=O)O)C

Herb Alias Names

131177-50-9(2S,3R,4aS,6aR,6aS,6bR,9S,10S,12aR,14bS)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid3beta,21alpha,24-Trihydroxyolean-12-en-30-oic acid3 beta,21 alpha,24-trihydroxyolean-12-en-30-oic acidOlean-12-en-29-oic acid, 3,21,23-trihydroxy-, (3beta,4beta,20beta,21alpha)-DTXSID00927107CHEBI:1731413,21,23-Trihydroxyolean-12-en-29-oic acid

Molecular Weight

500.350

Molecular Formula

C31H48O5

Molecular Formula

C31H48O5

Molecular Formula

C30H48O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.939

Quantitative Estimate Of Drug Likeness（Qed）

0.384