[4-acetyloxy-10,13-dimethyl-17-[1-(methylamino)ethyl]-3-(2-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
| Internal ID | 710b8f18-3714-44a5-84e8-6db6af918a70 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [4-acetyloxy-10,13-dimethyl-17-[1-(methylamino)ethyl]-3-(2-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48N2O5/c1-9-17(2)29(36)33-27-26(37-19(4)34)16-31(7)24-14-15-30(6)22(18(3)32-8)12-13-23(30)21(24)10-11-25(31)28(27)38-20(5)35/h9,12,18,21,23-28,32H,10-11,13-16H2,1-8H3,(H,33,36) |
| InChI Key | RDGDPUWHVFLIIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48N2O5 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.35632264 g/mol |
| Topological Polar Surface Area (TPSA) | 93.70 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [4-acetyloxy-10,13-dimethyl-17-[1-(methylamino)ethyl]-3-(2-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/990d5e80-8713-11ee-9945-211949d62e29.jpg "2D Structure of [4-acetyloxy-10,13-dimethyl-17-[1-(methylamino)ethyl]-3-(2-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.37% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.58% | 92.88% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.78% | 91.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.42% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.41% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.54% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.71% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.27% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.50% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.37% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.85% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.69% | 95.38% |
| CHEMBL5028 | O14672 | ADAM10 | 82.28% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.08% | 96.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.58% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.57% | 93.03% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.71% | 97.53% |
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.
| There are no matching plants. |
| PubChem | 163046659 |
| LOTUS | LTS0004187 |
| wikiData | Q104888984 |