[17-(5,6-Dimethylheptan-2-yl)-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate
| Internal ID | 5674fb4e-82b8-4f04-ab46-1b6b0f4c5d71 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [17-(5,6-dimethylheptan-2-yl)-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-40(47)48-39-29-35(32(5)23-22-31(4)30(2)3)44(8)26-24-34-41(42(39)44)38(46)28-36-33(6)37(45)25-27-43(34,36)7/h30-32,34-39,45-46H,6,9-29H2,1-5,7-8H3 |
| InChI Key | PKSKIWSKBOYEMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H76O4 |
| Molecular Weight | 669.10 g/mol |
| Exact Mass | 668.57436090 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 12.70 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-Dimethylheptan-2-yl)-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bfd296e0-8631-11ee-91dd-8952fefab671.jpg "2D Structure of [17-(5,6-Dimethylheptan-2-yl)-3,7-dihydroxy-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl] pentadecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.77% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.30% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.39% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.95% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.69% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.86% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.52% | 97.29% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.49% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.26% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.96% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.65% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.61% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.72% | 93.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.30% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.00% | 89.63% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.26% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.85% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.68% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.44% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.28% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.04% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.21% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.18% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.18% | 90.71% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.94% | 82.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.81% | 89.05% |
| CHEMBL238 | Q01959 | Dopamine transporter | 84.68% | 95.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.64% | 96.47% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.10% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.64% | 96.43% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.12% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.67% | 99.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.18% | 93.03% |
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 | 162998550 |
| LOTUS | LTS0113308 |
| wikiData | Q105210605 |