ST 28:1;O;Hex;FA 18:0
| Internal ID | 97002bef-04d3-4316-8b55-b281cc392ac7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [6-[[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCC(C)C(C)C)C)C)O)O)O |
| InChI | InChI=1S/C52H92O7/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)38(5)25-24-37(4)36(2)3/h26,36-38,40-45,47-50,54-56H,8-25,27-35H2,1-7H3 |
| InChI Key | WWNJROHENDXUQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H92O7 |
| Molecular Weight | 829.30 g/mol |
| Exact Mass | 828.68430527 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 15.60 |
| There are no found synonyms. |
| 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 | 99.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.14% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.38% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.18% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.73% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.48% | 85.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.79% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.33% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.88% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.37% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.41% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.88% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.34% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.24% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.82% | 96.47% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.44% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.07% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.79% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.48% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.12% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.80% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.17% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.48% | 97.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.08% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.74% | 95.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.35% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.03% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.35% | 97.79% |
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.
| Capsicum annuum |
| PubChem | 77916685 |
| LOTUS | LTS0229709 |
| wikiData | Q105314155 |