ITCMDBv1
IngredientID 21863

Hyocholic acid

C24H40O5

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Reference: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21863
Core Entity Id
27486
Source Entity Count
1
Preferred Name
Hyocholic acid
Name En
Pubchem Id
92805
Smiles Canonical
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
Molecular Formula
C24H40O5
Molecular Weight
408.5790
Inchikey
DKPMWHFRUGMUKF-KWXDGCAGSA-N
Inchi
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,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]2[C@@H]([C@@H]([C@H]4[C@@]3(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
Hyocholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hyocholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hyocholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2H5H0Q47FL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H5H0Q47FL
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
547-75-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-75-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6alpha-Hydroxychenodeoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6alpha-Hydroxychenodeoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81244
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81244
Role
alias
Source
HERB_v2
Preferred
No
Name
Iocholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iocholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2H5H0Q47FL
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-2H5H0Q47FL
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Muricholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Muricholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hyocholicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid2H5H0Q47FL3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid547-75-16alpha-Hydroxychenodeoxycholic acidCHEBI:81244Iocholic acidUNII-2H5H0Q47FLgamma-Muricholic acidhyocholicacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029808
Npass
NPC121121
Tcmid
1086631290
Pub Chem
92805
Tcmbank
TCMBANKIN029972

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
Mol Wt
408.5790000000002
Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
Mol Log P
3.448700000000003
In Ch Ikey
DKPMWHFRUGMUKF-KWXDGCAGSA-N
Num Hdonors
4
Drug Likeness
0.571
Num Hacceptors
4
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(C(C4C3(CCC(C4)O)C)O)O)C
Herb Alias Names
547-75-1gamma-Muricholic acidIocholic acid3alpha,6alpha,7alpha-Trihydroxy-5beta-cholan-24-oic acid(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acidUNII-2H5H0Q47FL2H5H0Q47FLCHEBI:812446alpha-Hydroxychenodeoxycholic acid
Molecular Weight
408.6 g/mol
Molecular Formula
C24H40O5
Molecular Formula
C24H40O5
Num Rotatable Bonds
4