Olean-12-en-28-oic acid, 3beta,29-dihydroxy-, methyl ester
| Internal ID | a891381b-dab0-4466-855c-ec7e6f21c3b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)OC)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)CO)C(=O)OC)C)C)C |
| InChI | InChI=1S/C31H50O4/c1-26(2)22-10-13-30(6)23(28(22,4)12-11-24(26)33)9-8-20-21-18-27(3,19-32)14-16-31(21,25(34)35-7)17-15-29(20,30)5/h8,21-24,32-33H,9-19H2,1-7H3 |
| InChI Key | APWKRIUMZUJNPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.20 |
| Olean-12-en-28-oic acid, 3.beta.,29-dihydroxy-, methyl ester |
| Methyl 3,29-dihydroxyolean-12-en-28-oate # |
| Olean-12-en-28-oic acid, 3,29-dihydroxy-, methyl ester, (3.beta.,20.alpha.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.11% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.96% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.26% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.72% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.30% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.93% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.86% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.20% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.75% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.22% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
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.
| Melissa officinalis |
| PubChem | 618994 |
| LOTUS | LTS0128016 |
| wikiData | Q104916584 |