[(3S,4S,5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-17-[(2S)-1-[(2R)-3-propan-2-ylidenepyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
| Internal ID | 4d0f8093-f72f-4ff1-9cd1-f52cc1b04865 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4S,5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-17-[(2S)-1-[(2R)-3-propan-2-ylidenepyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52N2O2/c1-19(2)22-14-17-34-29(22)18-20(3)24-10-11-25-23-8-9-27-30(36-21(4)35)28(33-7)13-16-32(27,6)26(23)12-15-31(24,25)5/h8,20,24-30,33-34H,9-18H2,1-7H3/t20-,24-,25+,26+,27+,28-,29+,30-,31-,32-/m0/s1 |
| InChI Key | WYIXBFLRDRBIKC-WUIWGCNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52N2O2 |
| Molecular Weight | 496.80 g/mol |
| Exact Mass | 496.40287891 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-17-[(2S)-1-[(2R)-3-propan-2-ylidenepyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fdd51670-860c-11ee-941b-575b8a358a85.jpg "2D Structure of [(3S,4S,5S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-17-[(2S)-1-[(2R)-3-propan-2-ylidenepyrrolidin-2-yl]propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-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 | 98.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.45% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.86% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 88.42% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.41% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.30% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.37% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.29% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.06% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.47% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.42% | 91.65% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 85.83% | 81.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.52% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.58% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.54% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.57% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.49% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.48% | 91.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.58% | 85.30% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.43% | 98.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.40% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.14% | 96.38% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.05% | 85.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.86% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
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.
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| There are no matching plants. |
| PubChem | 162974582 |
| LOTUS | LTS0214749 |
| wikiData | Q105322243 |