Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 12Target: 1Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12709
- Core Entity Id
- 17296
- Source Entity Count
- 1
- Preferred Name
- Bile acid
- Name En
- Pubchem Id
- 439520
- Smiles Canonical
- CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
- Molecular Formula
- C24H40O5
- Molecular Weight
- 408.5790
- Inchikey
- BHQCQFFYRZLCQQ-UMZBRFQRSA-N
- Inchi
- InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1
- Isomeric Smiles
- CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4487
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bile Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bile Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bile acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bile acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bile acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5beta-bile acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-bile acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5beta-bile acids
Role
alias
Source
HERB_v2
Preferred
No
Name
5beta-bile acids
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acid, Bile
Role
alias
Source
HERB_v2
Preferred
No
Name
Acid, Bile
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bile salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bile salt
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138366
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:138366
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:22868
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:22868
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3098
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3098
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallensaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallensaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallensaeuren
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallensaeuren
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5beta-bile acid5beta-bile acidsAcid, BileBile saltCHEBI:138366CHEBI:22868CHEBI:3098GallensaeureGallensaeuren
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018507
Tcmid
23866
Sym Map
SMIT22638
Pub Chem
439520
Tcmbank
TCMBANKIN009369
Attributes
Merged source attributes and domain-specific metadata.
Type
Metabolic ingredients,QC ingredients
In Ch I
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1
Mol Wt
408.5790000000002
Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Mol Log P
3.448700000000003
Version
v2
In Ch Ikey
BHQCQFFYRZLCQQ-UMZBRFQRSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.571
Num Hacceptors
4
Isomeric Smiles
CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Herb Alias Names
Bile saltCHEBI:22868GallensaeureGallensaeuren5beta-bile acid5beta-bile acidsAcid, BileCHEBI:3098CHEBI:138366
Molecular Weight
408.6 g/mol
Molecule Formula
C24H40O5
Molecular Formula
C24H40O5
Molecular Formula
C24H40O5
Num Rotatable Bonds
4