[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 713abc8b-9dd4-44b5-a210-b8e151d2c22f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC1C(CCC2(C1CC=C3C2CCC4(C3CCC4C(C)CC=C(C)C(C)C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)C/C=C(\C)/C(C)C)C)C)OC(=O)C |
| InChI | InChI=1S/C31H50O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h9,11,19,21-22,25-29H,10,12-18H2,1-8H3/b20-9+/t21-,22+,25-,26+,27+,28+,29+,30-,31+/m1/s1 |
| InChI Key | ORXXECLZMPJQFD-GXOUDRBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O2 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8df9ea90-86e2-11ee-853f-5d8cffe9845d.jpg "2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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 | 98.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.83% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.99% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.40% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.77% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.39% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.29% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.37% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.03% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.00% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.17% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.18% | 98.75% |
| PubChem | 163029898 |
| LOTUS | LTS0077490 |
| wikiData | Q105198581 |