[(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
| Internal ID | 1c1f6266-cfd4-498a-b92f-4b97460a5d9f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4=CCC3C2)CCC5C(C)CCC(CC)C(C)C)C)C)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4CC[C@]5([C@H](C4=CC[C@@H]3C2)CC[C@H]5[C@H](C)CC[C@H](CC)C(C)C)C)C)O)O)O |
| InChI | InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h26,35-39,41-44,46-49,53-55H,8-25,27-34H2,1-7H3/t36-,37+,38-,39+,41+,42+,43-,44-,46-,47+,48-,49-,50+,51-/m1/s1 |
| InChI Key | CNNRVUWXRMXXQS-XGYRMOSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H90O7 |
| Molecular Weight | 815.30 g/mol |
| Exact Mass | 814.66865521 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 14.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/640cddc0-855a-11ee-8919-0d183c32d0fe.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3S,5R,9S,10S,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.06% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 95.42% | 85.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 94.91% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.55% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.50% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.28% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.25% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.24% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.89% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.76% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.94% | 95.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.75% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.67% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.53% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.87% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.73% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.40% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.70% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.79% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.78% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.86% | 92.62% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.80% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.92% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.33% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.31% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.07% | 94.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.09% | 96.43% |
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.
| Phytolacca americana |
| PubChem | 163069985 |
| LOTUS | LTS0193727 |
| wikiData | Q104966100 |