Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)-
PubChem CID: 220774
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| Compound Synonyms | NSC167406, .beta.-Ursolic acid, Urs-12-en-28-oic acid, 3.beta.-hydroxy-, 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, Bungeolic acid, Urs-12-en-28-oic acid, (3.beta.)-, Urs-12-en-28-oic acid, 3-hydroxy-, (3.beta.)-, MFCD00009621, Urs-12-en-28-oic acid, 3-hydroxy-, CHEMBL1979720, SCHEMBL13395361, CHEBI:95136, DTXSID10861629, WCGUUGGRBIKTOS-UHFFFAOYSA-N, 3-Hydroxyurs-12-en-28-oic acid, URSOLIC ACID B633868K036, SMP2_000329, 3.beta.-Hydroxyurs-12-en-28-oic acid, LS-15293, NCI60_001324, NCI60_003846, SY036316, Q27166922 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Description | Carissic acid, also known as carissate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Carissic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Carissic acid can be found in beverages and fruits, which makes carissic acid a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 7.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCGUUGGRBIKTOS-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.383 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 5.395 |
| Synonyms | 3-Epiursolic acid, 3-Hydroxy-12-ursen-28-oic acid, 3a-form, Epiursolic acid, Morinoursolic acid A, Carissic acid, Carissate, 10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
| Compound Name | Urs-12-en-28-oic acid, 3-hydroxy-, (3beta)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -7.229808200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Campsis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Campsis Radicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all