[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 3b7ab314-c64c-44f3-aac6-9197c17e3d55 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-9,19-21,23-28H,10-18H2,1-7H3/b9-8+/t20-,21+,23-,24-,25-,26+,27-,28-,29-,30+/m0/s1 |
| InChI Key | LQYOPAXXSAPFCV-JBDQWKNUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.40 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0cd0e320-8591-11ee-86cd-85baa6296f40.jpg "2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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 | 97.22% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.80% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.29% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.21% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.50% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.40% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.12% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.71% | 95.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.35% | 96.77% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.22% | 99.35% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.93% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.81% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.73% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.66% | 98.10% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.45% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.22% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.49% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 83.33% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.83% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.74% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.64% | 91.07% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.23% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.22% | 100.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.13% | 97.53% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.68% | 97.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.16% | 99.18% |
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 | 21159995 |
| LOTUS | LTS0101892 |
| wikiData | Q105155975 |