[(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | caa08323-0d23-4821-9bbd-66789772dc10 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C |
| InChI | InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26-,27-,28-,29-,30+,31-/m1/s1 |
| InChI Key | PBWOIPCULUXTNY-ZMZDQKBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of [(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/397f33f0-8719-11ee-ae2b-71a2df11e17a.jpg "2D Structure of [(3S,8R,9R,10R,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 | 98.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.10% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.30% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.79% | 93.56% |
| CHEMBL240 | Q12809 | HERG | 86.59% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.06% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.88% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.85% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.40% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.32% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.87% | 91.19% |
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.
| Dalbergia ecastaphyllum |
| Digitalis purpurea |
| Heterophragma quadriloculare |
| PubChem | 162869064 |
| LOTUS | LTS0049706 |
| wikiData | Q105205499 |