Methyl 1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 8a6eb523-f217-47c2-b448-d0ebd8daab78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)CO)O)C)C)C2C1(C)O)C)C(=O)OC |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(CO)CO)O)C)C)C2C1(C)O)C)C(=O)OC |
| InChI | InChI=1S/C31H50O6/c1-19-9-14-30(25(35)37-6)16-15-27(3)20(24(30)29(19,5)36)7-8-21-26(2)12-11-23(34)31(17-32,18-33)22(26)10-13-28(21,27)4/h7,19,21-24,32-34,36H,8-18H2,1-6H3 |
| InChI Key | TXJQTZQVBOZFPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.40 |
| 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 | 97.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.53% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.36% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.22% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.35% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.01% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.72% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.87% | 96.95% |
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 | 73821063 |
| LOTUS | LTS0199593 |
| wikiData | Q104197915 |