IngredientID 36954

Yamogenin

C27H42O3

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Herb: 12Ingredient: 1Target: 5Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 36954
Core Entity Id: 44276
Source Entity Count: 1
Preferred Name: Yamogenin
Name En: Yamogenin
Pubchem Id: 138108501
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
Molecular Formula: C27H42O3
Molecular Weight: 414.6300
Inchikey: WQLVFSAGQJTQCK-CAKNJAFZSA-N
Inchi: InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
Isomeric Smiles: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Cas Id: 512-06-1
Ob Score: 17.1945
Mol Logp: 5.7139
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.5160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Yamogenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Yamogenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Yamogenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Yamogenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Yamogenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(25S)-spirost-5-en-3beta-ol

Role

alias

Source

TCMBank

Preferred

Name

(25S)-spirost-5-en-3beta-ol

Role

alias

Source

itcmdb_public

Preferred

Name

(25S)-spirost-5-en-3beta-ol

Role

alias

Source

HERB_v2

Preferred

Name

(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol

Role

alias

Source

TCMBank

Preferred

Name

25-epi-Diosgenin

Role

alias

Source

TCMBank

Preferred

Name

25-epi-Diosgenin

Role

alias

Source

HERB_v2

Preferred

Name

25-epi-Diosgenin

Role

alias

Source

itcmdb_public

Preferred

Name

512-06-1

Role

alias

Source

TCMBank

Preferred

Name

512-06-1

Role

alias

Source

HERB_v2

Preferred

Name

512-06-1

Role

alias

Source

itcmdb_public

Preferred

Name

AC-8895

Role

alias

Source

TCMBank

Preferred

Name

AC1L9BVW

Role

alias

Source

TCMBank

Preferred

Name

AKOS025402417

Role

alias

Source

TCMBank

Preferred

Name

C08918

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:10086

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL400807

Role

alias

Source

TCMBank

Preferred

Name

Jamogenin

Role

alias

Source

HERB_v2

Preferred

Name

Jamogenin

Role

alias

Source

TCMBank

Preferred

Name

Jamogenin

Role

alias

Source

itcmdb_public

Preferred

Name

LMST01080045

Role

alias

Source

TCMBank

Preferred

Name

M487OD4XW3

Role

alias

Source

itcmdb_public

Preferred

Name

M487OD4XW3

Role

alias

Source

HERB_v2

Preferred

Name

NSC 226132

Role

alias

Source

HERB_v2

Preferred

Name

NSC 226132

Role

alias

Source

TCMBank

Preferred

Name

NSC 226132

Role

alias

Source

itcmdb_public

Preferred

Name

Neodiosgenin

Role

alias

Source

itcmdb_public

Preferred

Name

Neodiosgenin

Role

alias

Source

HERB_v2

Preferred

Name

Neodiosgenin

Role

alias

Source

TCMBank

Preferred

Name

S00020

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL6040875

Role

alias

Source

TCMBank

Preferred

Name

Spirost-5-en-3-ol, (3beta,25S)-

Role

alias

Source

itcmdb_public

Preferred

Name

Spirost-5-en-3-ol, (3beta,25S)-

Role

alias

Source

HERB_v2

Preferred

Name

Spirost-5-en-3-ol, (3beta,25S)-

Role

alias

Source

TCMBank

Preferred

Name

UNII-M487OD4XW3

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-M487OD4XW3

Role

alias

Source

HERB_v2

Preferred

Name

WQLVFSAGQJTQCK-CAKNJAFZSA-N

Role

alias

Source

TCMBank

Preferred

Name

ZINC8234229

Role

alias

Source

TCMBank

Preferred

Name

yamogenin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(25S)-spirost-5-en-3beta-ol(2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol25-epi-Diosgenin512-06-1AC-8895AC1L9BVWAKOS025402417C08918CHEBI:10086CHEMBL400807JamogeninLMST01080045M487OD4XW3NSC 226132NeodiosgeninS00020SCHEMBL6040875Spirost-5-en-3-ol, (3beta,25S)-UNII-M487OD4XW3WQLVFSAGQJTQCK-CAKNJAFZSA-NZINC8234229

Cross References

Trusted external identifiers retained for this final record.

Cas

512-06-1

Herb

HBIN048582

Tcmid

22862

Tcmsp

MOL003885

Sym Map

SMIT05891SMIT18261

Tcm Id

2429877

Pub Chem

138108501441900

Tcmbank

TCMBANKIN007258

Etcm Ingredient

Yamogenin

Itcmdb Generated

ITX-INGREDIENT-E51ADAFB101F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1

Mol Wt

414.6300000000002

Cas Id

512-06-1

Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1

Mol Log P

5.713900000000007

Version

v1,v2

In Ch Ikey

WQLVFSAGQJTQCK-CAKNJAFZSA-N

Ob Score

17.1945177617.19451817.195

Suppress

Num Hdonors

Drug Likeness

0.516

Num Hacceptors

Isomeric Smiles

C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1

Molecule Weight

414.69

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1

Herb Alias Names

512-06-1Jamogenin25-epi-Diosgenin(25S)-spirost-5-en-3beta-olNeodiosgeninM487OD4XW3NSC 226132Spirost-5-en-3-ol, (3beta,25S)-UNII-M487OD4XW3

Molecular Weight

414.310

Molecular Weight

414.62

Molecular Formula

C27H42O3

Molecular Formula

C27H42O3

Molecular Formula

C27H42O3

Num Rotatable Bonds

Link Ingredient Id

5891.0

Fda Maximum Daily Dose (Fdamdd)

0.646

Quantitative Estimate Of Drug Likeness（Qed）

0.516