Dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate
| Internal ID | 0097fae7-80f7-4c43-a4bf-1cf2fd3c4e29 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate |
| SMILES (Canonical) | CC1CCC2(CC(C3(C(=CCC4C3(CCC5C4(CC(C5(C)C)(C(=O)OC)O)C)C)C2C1(C)O)C)O)C(=O)OC |
| SMILES (Isomeric) | CC1CCC2(CC(C3(C(=CCC4C3(CCC5C4(CC(C5(C)C)(C(=O)OC)O)C)C)C2C1(C)O)C)O)C(=O)OC |
| InChI | InChI=1S/C32H50O7/c1-18-12-15-31(24(34)38-8)16-22(33)29(6)19(23(31)30(18,7)36)10-11-21-27(4)17-32(37,25(35)39-9)26(2,3)20(27)13-14-28(21,29)5/h10,18,20-23,33,36-37H,11-17H2,1-9H3 |
| InChI Key | RSPHYVJFJQDFQC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O7 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of Dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/be021660-85ac-11ee-b9bb-0363612a2971.jpg "2D Structure of Dimethyl 2,6,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate")
| 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 | 96.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.98% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.45% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.15% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.36% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.08% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.79% | 97.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.72% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.60% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 81.90% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.54% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.28% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.22% | 95.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.97% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.87% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.76% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.60% | 96.43% |
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.
| Musanga cecropioides |
| PubChem | 163027875 |
| LOTUS | LTS0228194 |
| wikiData | Q105244791 |