[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
| Internal ID | 472503e1-3c1b-4fa6-a343-9ce43930047c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C4CCC(C4(CCC32)C)C(C)CCC(=C)C(C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H]([C@@H]1C)CCC3=C4CC[C@@H]([C@]4(CC[C@@H]32)C)[C@H](C)CCC(=C)C(C)C)C |
| InChI | InChI=1S/C45H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h33,35-36,38-39,41-42H,4,9-32H2,1-3,5-8H3/t35-,36+,38-,39+,41+,42+,44-,45+/m1/s1 |
| InChI Key | ZIRDJYLBUQWXNI-RRPYHQJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H78O2 |
| Molecular Weight | 651.10 g/mol |
| Exact Mass | 650.60018173 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.40 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/31f91450-85b8-11ee-9684-090defa47629.jpg "2D Structure of [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.77% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.40% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.10% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.66% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.30% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.94% | 98.03% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.15% | 85.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.11% | 97.93% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.80% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.63% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.69% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.44% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.05% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.87% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.75% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.88% | 95.89% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.84% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.52% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.69% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.56% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.23% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.29% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.84% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.34% | 82.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.89% | 95.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.57% | 99.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.72% | 98.33% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.49% | 97.63% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.22% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.92% | 92.88% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.50% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.34% | 99.23% |
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.
| Myriophyllum verticillatum |
| PubChem | 163191429 |
| LOTUS | LTS0179634 |
| wikiData | Q105377411 |