Methyl 10-acetyloxy-9,9-bis(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | d680e1e0-142b-41a2-8f87-c02148c69253 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 10-acetyloxy-9,9-bis(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CCC5(C4C(C(CC5)(C)C)O)C(=O)OC)C)C)COC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC1(C2CCC3(C(C2(CCC1OC(=O)C)C)CC=C4C3(CCC5(C4C(C(CC5)(C)C)O)C(=O)OC)C)C)COC(=O)C |
| InChI | InChI=1S/C37H56O9/c1-22(38)44-20-37(21-45-23(2)39)27-12-15-35(8)26(33(27,6)14-13-28(37)46-24(3)40)11-10-25-29-30(41)32(4,5)16-18-36(29,31(42)43-9)19-17-34(25,35)7/h10,26-30,41H,11-21H2,1-9H3 |
| InChI Key | AUMCXKMAZWGNEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O9 |
| Molecular Weight | 644.80 g/mol |
| Exact Mass | 644.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 | 98.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.97% | 94.45% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.02% | 91.65% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.94% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.88% | 82.69% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.17% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.60% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.05% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.88% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.80% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.64% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.53% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.96% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.64% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.73% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.45% | 91.07% |
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.
| Alibertia edulis |
| PubChem | 162842425 |
| LOTUS | LTS0141907 |
| wikiData | Q103816441 |