UCSF

ZINC06858022

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 28th, 2006 29 No

Popular Name: Cholic Acid Cholic Acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 206986-87-0 , 361-09-1 , 81-25-4 , [361-09-1]

Other Names:

(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid; (3alpha,5beta,7alpha,8x,12alpha)-3,7,12-trihydroxycholan-24-oic acid; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid; 3alpha,7a

(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxycholan-24-oic acid; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanic acid; Cholsaeure

(3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-trihydroxycholan-24-oic acid

17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3alpha,7alpha,12alpha-triol; 3,7,12-Trihydroxy-cholan-24-oic acid (3-alpha,5-beta,7-alpha,12-alpha); 3,7,12-Trihydroxycholan-24-oic acid, (3alpha,5beta,7alpha,12alpha)-; 3,7,12-Trihydroxycholanic acid; 3-alpha

17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol; 3a,7a,12a-Trihydroxy-5b-cholan-24-oate; 3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid; 3a,7a,12a-Trihydroxy-5b-cholanate; 3a,7a,12a-Trihydroxy-5b-cholanic acid; 3a,7a,12a-Trihydroxy-5b-cholanoate; 3a

17b-[1-Methyl-3-carboxypropyl]etiocholane-3a,7a,12a-triol;3a,7a,12a-Trihydroxy-5b-cholan-24-oate;3a,7a,12a-Trihydroxy-5b-cholan-24-oic acid;3a,7a,12a-Trihydroxy-5b-cholanate;3a,7a,12a-Trihydroxy-5b-cholanic acid;3a,7a,12a-Trihydroxy-5b-cholanoate;3a,7a,12

3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oate; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholanate; 3alpha,7alpha,12alpha-trihydroxy-5beta-cholic acid; 81-25-4; cholate; cholic acid

3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oic acid

3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanate; 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid; 81-25-4; C00695; Cholate; Cholic acid

CHEBI:20223; CHEBI:41494; CHEBI:23210; CHEBI:29077; CHEBI:1694

Cholanic acid

Cholic acid (FDA

Cholic acid (USAN)

Cholic acid sodium salt hydrate

Cholic acid, 97%

Cholic acid, 98+%

cholic acid, monosodium salt; sodium cholate

Cholic acid, sodium salt

Cholic acid, sodium salt, 99%

MFCD00003672

MFCD00064138

NSC-6135

Sodium cholate

Sodium cholate hydrate

Sodium cholate hydrate, 99%

USAN)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 3.58 -52.11 3 5 -1 101 407.571 4 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 199-202? Alfa-Aesar
Melting_Point 199-202° Alfa-Aesar
ALOGPS_SOLUBILITY 7.38e-02 g/l DrugBank-experimental
UniProt Database Links ACOT8_HUMAN; ACOT8_MOUSE; ACOT8_RAT; AMACR_HUMAN; CP8B1_HUMAN; CP8B1_MOUSE; CP8B1_PIG; CP8B1_RABIT; EST1_MOUSE; FA10A_DANRE; FABP2_AMBME; FABPL_ANOPU; FABPL_CHICK; FABPL_LITCT; FABPL_RHIAE; HDHA_ECO57; HDHA_ECOLI; MGLP_BAC25; MRPF_BACSU; S27A2_HUMAN; S27A ChEBI
Patent Database Links EP0815857; EP0962459; EP1428831; EP1568379; EP1745791; EP1815846; EP1829527; EP1829528; EP1839677; EP1842559; EP1849830; EP1878424; EP1886685; EP1946746; EP1970050; EP1970051; US2003065033; US2005008570; US2005159341; US2005256069; US2006094042; US2007237 ChEBI
Patent Database Links EP1544297; EP1731150; EP1913936; EP1935424; EP1982712; US2008269184; WO2007094600; WO2007096906; WO2007103435; WO2007111720 ChEBI
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation Acros Organics
UniProt Database Links MRPF_BACSU ChEBI
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P362: Take off contaminated clothing and wash before reuse; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Con Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
Reactome Database Links REACT_10034; REACT_10050; REACT_10061; REACT_10072; REACT_10078; REACT_10130; REACT_17008; REACT_21388; REACT_22234; REACT_22268; REACT_9412; REACT_9468; REACT_9502 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
PUBCHEM_PATENT_ID US5589368 IBM Patent Data
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPBAR_HUMAN Q8TDU6 G-protein Coupled Bile Acid Receptor 1, Human 6000 0.25 Functional ≤ 10μM
GPBAR_MOUSE Q80SS6 G-protein Coupled Bile Acid Receptor 1, Mouse 5300 0.25 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Class A/1 (Rhodopsin-like receptors)
Digestion of dietary lipid
G alpha (s) signalling events
Recycling of bile acids and salts
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol
Transport of organic anions

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (s) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.