Olean-12-en-28-oic acid, 2alpha,3alpha-dihydroxy-
PubChem CID: 179482
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| Compound Synonyms | 2alpha,3alpha-Dihydroxyolean-12-en-28-oic acid, 26563-68-8, Olean-12-en-28-oic acid, 2alpha,3alpha-dihydroxy-, (4aS,6aR,6aS,6bR,10S,11R,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, SCHEMBL5797458, AKOS032948643, (4aS,6aS,6bR,10S,11R,12aR,12bR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@]C)CC[C@@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6CCC)C)CC6)))))C=O)O))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid, also known as 2α,3α-dihydroxyolean-12-en-28-oate, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid can be found in common sage, which makes 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,10S,11R,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | MDZKJHQSJHYOHJ-LJJNEPIXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (4AS,6as,6BR,10S,11R,12ar,12BR,14BR)-10,11-dihydroxy-2,2,6a,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, 2a,3a-Dihydroxyolean-12-en-28-Oate, 2a,3a-Dihydroxyolean-12-en-28-Oic acid, 2alpha,3alpha-Dihydroxyolean-12-en-28-Oate, 2Α,3α-dihydroxyolean-12-en-28-Oate, 2Α,3α-dihydroxyolean-12-en-28-Oic acid, 2-alpha,3-alpha-dihydroxy-olean-12-en-28-oic-acid, 2alpha,3alpha-dihydroxyolean-12-en-28-oic acid, 2alpha,3alpha-dihydroxyolean-l2-en-28-oic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | Olean-12-en-28-oic acid, 2alpha,3alpha-dihydroxy- |
| Kingdom | Organic compounds |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21?,22-,23-,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H](C3(C)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Holoptelea Integrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all