Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20560
- Core Entity Id
- 26036
- Source Entity Count
- 1
- Preferred Name
- Glyyunnansapogenin f
- Name En
- Pubchem Id
- 3083298
- Smiles Canonical
- CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O
- Molecular Formula
- C30H44O5
- Molecular Weight
- 484.6770
- Inchikey
- RHNWRQKXTGXIPM-MVKBXWJFSA-N
- Inchi
- InChI=1S/C30H44O5/c1-25-13-14-26(2,24(34)35)15-19(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)23(33)16-25/h7-8,20-22,31-32H,9-17H2,1-6H3,(H,34,35)/t20-,21-,22+,25-,26+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3051
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyyunnansapogenin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyyunnansapogenin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyyunnansapogenin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glyyunnansapogenin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-6-oxo-3,4,5,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-6-oxo-3,4,5,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
139163-14-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
139163-14-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3,23-Dihydroxy-15-oxooleana-11,13(18)-dien-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,23-Dihydroxy-15-oxooleana-11,13(18)-dien-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30930381
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30930381
Role
alias
Source
HERB_v2
Preferred
No
Name
GLNSF
Role
alias
Source
HERB_v2
Preferred
No
Name
GLNSF
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-15-oxo-, (3beta,4beta,20beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-15-oxo-, (3beta,4beta,20beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-6-oxo-3,4,5,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylic acid139163-14-73,23-Dihydroxy-15-oxooleana-11,13(18)-dien-29-oic acidDTXSID30930381GLNSFOleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-15-oxo-, (3beta,4beta,20beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028213
Tcmid
8860
Pub Chem
3083298
Tcmbank
TCMBANKIN028498
Etcm Ingredient
Glyyunnansapogenin F
Itcmdb Generated
ITX-INGREDIENT-CE13BCF479DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O5/c1-25-13-14-26(2,24(34)35)15-19(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)23(33)16-25/h7-8,20-22,31-32H,9-17H2,1-6H3,(H,34,35)/t20-,21-,22+,25-,26+,27+,28-,29-,30+/m1/s1
Mol Wt
484.6770000000003
Smiles
CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O
Mol Log P
5.305100000000007
In Ch Ikey
RHNWRQKXTGXIPM-MVKBXWJFSA-N
Num Hdonors
3
Drug Likeness
0.494
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@](CC1=C3C=C[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O
Canonical Smiles
CC12CCC(CC1=C3C=CC4C5(CCC(C(C5CCC4(C3(C(=O)C2)C)C)(C)CO)O)C)(C)C(=O)O
Herb Alias Names
GLNSF139163-14-7Oleana-11,13(18)-dien-29-oic acid, 3,23-dihydroxy-15-oxo-, (3beta,4beta,20beta)-DTXSID30930381(2S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aS)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-6-oxo-3,4,5,6a,7,8,8a,10,11,12-decahydro-1H-picene-2-carboxylic acid3,23-Dihydroxy-15-oxooleana-11,13(18)-dien-29-oic acid
Molecular Weight
484.320
Molecular Weight
484.7 g/mol
Molecular Formula
C30H44O5
Molecular Formula
C30H44O5
Molecular Formula
C30H44O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.842
Quantitative Estimate Of Drug Likeness（Qed）
0.494