[6-[[6-[[17-(5-ethyl-6-methylheptan-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]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
| Internal ID | 0b8c7e9c-b4fa-458f-9919-a2a2c4a9b2de |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [6-[[6-[[17-(5-ethyl-6-methylheptan-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]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCC(CC)C(C)C)C)C)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCC(CC)C(C)C)C)C)O)O)O)O)O)O |
| InChI | InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-47(58)65-34-45-48(59)50(61)52(63)54(68-45)66-35-46-49(60)51(62)53(64)55(69-46)67-40-29-31-56(6)39(33-40)25-26-41-43-28-27-42(57(43,7)32-30-44(41)56)37(5)23-24-38(9-2)36(3)4/h25,36-38,40-46,48-55,59-64H,8-24,26-35H2,1-7H3 |
| InChI Key | WLABGUUYZMYHKR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H100O12 |
| Molecular Weight | 977.40 g/mol |
| Exact Mass | 976.72147862 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 12.90 |
| There are no found synonyms. |
![2D Structure of [6-[[6-[[17-(5-ethyl-6-methylheptan-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]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ff481010-856e-11ee-9351-a38f255e3146.jpg "2D Structure of [6-[[6-[[17-(5-ethyl-6-methylheptan-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]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.52% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.45% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.84% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.35% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.66% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.59% | 92.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.47% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.58% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.18% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.48% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.33% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 90.31% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.04% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.28% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.27% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.21% | 96.43% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.55% | 92.86% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.39% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.95% | 89.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.81% | 85.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.92% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.86% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 82.66% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.39% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.35% | 93.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.54% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
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.
| Musa × paradisiaca |
| PubChem | 162844289 |
| LOTUS | LTS0065442 |
| wikiData | Q105307838 |