Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3846
- Core Entity Id
- 7462
- Source Entity Count
- 1
- Preferred Name
- 3alpha-hydroxy-6-oxo-5alpha-cholanic acid
- Name En
- Pubchem Id
- 444262
- Smiles Canonical
- CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C
- Molecular Formula
- C24H38O4
- Molecular Weight
- 390.5640
- Inchikey
- DXOCDBGWDZAYRQ-AURDAFMXSA-N
- Inchi
- InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6861
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3alpha-hydroxy-6-oxo-5alpha-cholanic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha-hydroxy-6-oxo-5alpha-cholanic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-hydroxy-6-oxo-5alpha-cholanic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3a-Hydroxy-7-oxo-5b-cholanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3a-Hydroxy-7-oxo-5b-cholanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha-Hydroxy-7-oxo-5beta-cholanic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3α-hydroxy-6-oxo-5α-cholanicacid
Role
alias
Source
TCMBank
Preferred
No
Name
4651-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4651-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Ketolithocholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Ketolithocholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Oxolithocholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Oxolithocholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:82679
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:82679
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nutriacholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Nutriacholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y1357H1A28
Role
alias
Source
HERB_v2
Preferred
No
Name
Y1357H1A28
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid3a-Hydroxy-7-oxo-5b-cholanic acid3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic Acid3alpha-Hydroxy-7-oxo-5beta-cholanic acid3α-hydroxy-6-oxo-5α-cholanicacid4651-67-67-Ketolithocholic acid7-Oxolithocholic acidCHEBI:82679Nutriacholic acidY1357H1A28
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007949
Npass
NPC185465
Tcmid
1055931245
Pub Chem
444262
Tcmbank
TCMBANKIN007373
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
Mol Wt
390.5640000000002
Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C
Mol Log P
4.686100000000005
In Ch Ikey
DXOCDBGWDZAYRQ-AURDAFMXSA-N
Num Hdonors
2
Drug Likeness
0.73
Num Hacceptors
3
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(C4)O)C)C
Herb Alias Names
4651-67-67-Ketolithocholic acidNutriacholic acid3alpha-Hydroxy-7-oxo-5beta-cholanic acid7-Oxolithocholic acid3.alpha.-Hydroxy-7-oxo-5.beta.-cholanic acid3a-Hydroxy-7-oxo-5b-cholanic acid3alpha-Hydroxy-7-oxo-5beta-cholan-24-oic AcidCHEBI:82679Y1357H1A28
Molecular Formula
C24H38O4
Molecular Formula
C24H38O4
Num Rotatable Bonds
4