Methyl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | d56d9ebe-97f5-4c81-bbfe-f78eed5ebd6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OS(=O)(=O)O)C)C(=O)OC)C |
| SMILES (Isomeric) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OS(=O)(=O)O)C)C(=O)OC)C |
| InChI | InChI=1S/C31H50O7S/c1-26(2)15-16-31(25(33)37-8)20(17-26)19-9-10-22-28(5)13-12-24(38-39(34,35)36)27(3,4)21(28)11-14-29(22,6)30(19,7)18-23(31)32/h9,20-24,32H,10-18H2,1-8H3,(H,34,35,36) |
| InChI Key | DRMDOJVUUOLWME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O7S |
| Molecular Weight | 566.80 g/mol |
| Exact Mass | 566.32772510 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 6.80 |
| 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 | 95.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.98% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.83% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.67% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.50% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.12% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.83% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.68% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.17% | 96.43% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.23% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.11% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.47% | 89.44% |
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.
| Hedera taurica |
| PubChem | 73193585 |
| LOTUS | LTS0197743 |
| wikiData | Q104987505 |