ITCMDBv1
IngredientID 15165

Coprocholic acid

C27H46O5

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15165
Core Entity Id
20021
Source Entity Count
1
Preferred Name
Coprocholic acid
Name En
Pubchem Id
122312
Smiles Canonical
CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Molecular Formula
C27H46O5
Molecular Weight
450.6600
Inchikey
CNWPIIOQKZNXBB-VCVMUKOKSA-N
Inchi
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
Isomeric Smiles
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Cas Id
Ob Score
Mol Logp
4.4749
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.4780
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Coprocholic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coprocholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coprocholic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coprocholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coprocholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3a,5b,7a,12a)-3,7,12-Trihydroxy-cholestan-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3a,5b,7a,12a)-3,7,12-Trihydroxy-cholestan-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]heptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]heptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,12-trihydroxycholestan-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,12-trihydroxycholestan-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-98-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
547-98-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Trihydroxycholestanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Trihydroxycholestanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
coprocholicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3a,5b,7a,12a)-3,7,12-Trihydroxy-cholestan-26-oic acid(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-oic acid(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]heptanoic acid3,7,12-trihydroxycholestan-26-oic acid3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid547-98-8Trihydroxycholestanoic acidcoprocholicacid

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021429
Npass
NPC74495
Tcmid
308074031
Sym Map
SMIT23089
Pub Chem
122312
Tcmbank
TCMBANKIN026139
Etcm Ingredient
Coprocholic acid
Itcmdb Generated
ITX-INGREDIENT-53070E59F39DITX-INGREDIENT-C14D3B0BF00F

Attributes

Merged source attributes and domain-specific metadata.

Type
Metabolic ingredients
In Ch I
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
Mol Wt
450.6600000000003
Smiles
CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Mol Log P
4.474900000000007
Version
v2
In Ch Ikey
CNWPIIOQKZNXBB-VCVMUKOKSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.478
Num Hacceptors
4
Isomeric Smiles
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
Canonical Smiles
CC(CCCC(C)C(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
Herb Alias Names
547-98-8Trihydroxycholestanoic acid3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholestan-26-oic acid(3a,5b,7a,12a)-3,7,12-Trihydroxy-cholestan-26-oic acid3,7,12-trihydroxycholestan-26-oic acid(6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-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]heptanoic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-oic acid
Molecular Weight
450.330
Molecular Weight
450.7 g/mol
Molecular Formula
C27H46O5
Molecular Formula
C27H46O5
Molecular Formula
C27H46O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.784
Quantitative Estimate Of Drug Likeness（Qed）
0.478