Methyl oleanolate
| Internal ID | eb31807b-5e7e-49ec-a419-2825e9610681 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)O |
| InChI | InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1 |
| InChI Key | BTXWOKJOAGWCSN-JBYJGCOVSA-N |
| Popularity | 49 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.80 |
| 1724-17-0 |
| oleanolic acid methyl ester |
| methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-Methyl 10-hydroxy-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 |
| CHEMBL487412 |
| EINECS 217-029-1 |
| Methyl (3beta)-3-hydroxyolean-12-en-28-oate |
| Oleanolic acid, methyl ester |
| MFCD00017382 |
| Oleanolic acid methyl ester; Virgaureagenin B methyl ester |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B |
4440 nM 4440 nM 4440 nM |
IC50 IC50 IC50 |
PMID: 18707891
DOI: 10.1007/s00044-010-9529-5 DOI: 10.1007/s00044-010-9529-5 |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.77% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.54% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.55% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.61% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.46% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.23% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.08% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.53% | 95.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.11% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 80.25% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| PubChem | 92900 |
| NPASS | NPC246708 |
| ChEMBL | CHEMBL487412 |
| LOTUS | LTS0101613 |
| wikiData | Q72493943 |