Ursocholanic Acid
PubChem CID: 92803
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| Compound Synonyms | 5beta-Cholanic acid, Ursocholanic acid, 546-18-9, 5beta-Cholanoic acid, Cholanoic acid, 5beta-Cholan-24-oic acid, 5, A-Cholanic acid, 5-Beta-Cholanic Acid, Cholanic acid, (5beta)-, 5.beta.-Cholanic acid, 5.beta.-Cholanoic acid, UNII-970EKW2JTO, 970EKW2JTO, (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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, CHEBI:36238, 5BETA-CHOLANICACID, NSC-18161, (5beta)-cholan-24-oic acid, 5.beta.-Cholan-24-oic acid, CHEMBL429432, CHOLANIC ACID, 5.BETA.-, CHOLANIC ACID, (5.BETA.)-, L 596205-0, L-596205-0, (5beta,17beta)-gamma-methylandrostane-17-butanoic acid, Cholan-24-oic acid, (5.beta.)-, NSC 18161, 5?-Cholanic acid, (4R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoate, (4R)-4-((5S,8R,9S,10S,13R,14S,17R)-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, (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, (5beta)-cholanic acid, SCHEMBL190520, CHOLANIC ACID, 5BETA-, 5?-CHOLAN-24-OIC ACID, Cholan-24-oic acid, (5beta)-, RPKLZQLYODPWTM-LVVAJZGHSA-N, Androstane-17-butanoic acid, gamma-methyl-, (5beta,17beta)-, DTXSID501021288, NSC18161, BDBM50375584, LMST04010441, MFCD00065904, FC71630, HY-W127512, MS-25712, CS-0185740, C19642, G76714, Androstane-17-butanoic acid, (5.beta.,17.beta.)-, Q27116759 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholane steroids |
| Deep Smiles | OC=O)CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@H][C@]6C)CCCC6)))))))))))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q8TDU6, Q9Y6L6, Q9NPD5, P49810 |
| Iupac Name | (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-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 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT745 |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H40O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RPKLZQLYODPWTM-LVVAJZGHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9583333333333334 |
| Logs | -5.998 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.878 |
| Synonyms | 5 beta cholanic acid, 5-beta-cholanic-acid, 5beta-cholanic acid, 5β-cholanic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Ursocholanic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 360.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.739958799999999 |
| Inchi | InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 |
| Smiles | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all