Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20556
- Core Entity Id
- 26031
- Source Entity Count
- 1
- Preferred Name
- Glyyunnansapogenin a
- Name En
- Pubchem Id
- 118796407
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- JLSMRQKPAPRPMB-ZFAAWLBYSA-N
- Inchi
- InChI=1S/C30H46O5/c1-25(24(34)35)13-14-26(2)19(15-25)18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-29(21,5)30(18,6)16-23(26)33/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,25-,26+,27+,28-,29-,30-/m1/s1
- Isomeric Smiles
- C[C@]1(CC[C@]2([C@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@](C5CC[C@]4([C@@]3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3850
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyyunnansapogenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glyyunnansapogenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glyyunnansapogenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glyyunnansapogenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
131137-98-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
131137-98-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3 beta,24-dihydroxy-16-oxoolean-12-en-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,24-Dihydroxy-16-oxoolean-12-en-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-29-oic acid, 3,23-dihydroxy-16-oxo-, (3beta,4beta,20alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-29-oic acid, 3,23-dihydroxy-16-oxo-, (3beta,4beta,20alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
131137-98-93 beta,24-dihydroxy-16-oxoolean-12-en-29-oic acid3beta,24-Dihydroxy-16-oxoolean-12-en-29-oic acidOlean-12-en-29-oic acid, 3,23-dihydroxy-16-oxo-, (3beta,4beta,20alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028209
Tcmid
8856
Pub Chem
118796407
Tcmbank
TCMBANKIN007920
Etcm Ingredient
glyyunnansapogenin A
Itcmdb Generated
ITX-INGREDIENT-6FDBEAD33A5C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-25(24(34)35)13-14-26(2)19(15-25)18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-29(21,5)30(18,6)16-23(26)33/h7,19-22,31-32H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21-,22+,25-,26+,27+,28-,29-,30-/m1/s1
Mol Wt
486.6930000000003
Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O
Mol Log P
5.385000000000006
In Ch Ikey
JLSMRQKPAPRPMB-ZFAAWLBYSA-N
Num Hdonors
3
Drug Likeness
0.455
Num Hacceptors
4
Isomeric Smiles
C[C@]1(CC[C@]2([C@H](C1)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@](C5CC[C@]4([C@@]3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)CO)O)C)C)C(=O)O
Herb Alias Names
131137-98-93beta,24-Dihydroxy-16-oxoolean-12-en-29-oic acidOlean-12-en-29-oic acid, 3,23-dihydroxy-16-oxo-, (3beta,4beta,20alpha)-3 beta,24-dihydroxy-16-oxoolean-12-en-29-oic acid
Molecular Weight
486.330
Molecular Weight
486.7 g/mol
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.568
Quantitative Estimate Of Drug Likeness（Qed）
0.455