[(2R,3S,4S,5R,6R)-6-[[(3R,5S,9S,10R,13S,14R,17R)-17-[(Z,2R,5R)-5-ethyl-6-methylhept-3-en-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 | 7f42a321-da89-4285-9ceb-edd6b514b594 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3R,5S,9S,10R,13S,14R,17R)-17-[(Z,2R,5R)-5-ethyl-6-methylhept-3-en-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)C=CC(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)/C=C\[C@H](CC)C(C)C)C)C)O)O)O |
| InChI | InChI=1S/C51H88O7/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/h23-24,26,35-39,41-44,46-49,53-55H,8-22,25,27-34H2,1-7H3/b24-23-/t36-,37+,38+,39-,41-,42+,43-,44-,46-,47+,48-,49-,50-,51+/m1/s1 |
| InChI Key | MHTLMDOOOKZQCO-XNQUSWTCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H88O7 |
| Molecular Weight | 813.20 g/mol |
| Exact Mass | 812.65300514 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 14.10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3R,5S,9S,10R,13S,14R,17R)-17-[(Z,2R,5R)-5-ethyl-6-methylhept-3-en-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/2023/11/6c215a40-87e6-11ee-b0e1-63721107b12d.jpg "2D Structure of [(2R,3S,4S,5R,6R)-6-[[(3R,5S,9S,10R,13S,14R,17R)-17-[(Z,2R,5R)-5-ethyl-6-methylhept-3-en-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 | 99.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.76% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.60% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.43% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.57% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.72% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.62% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.44% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.19% | 100.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.21% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.71% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.70% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.39% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.78% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.56% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.73% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.03% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.91% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.29% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.09% | 82.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.94% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.12% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.00% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.73% | 96.38% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.63% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.33% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.14% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.55% | 95.50% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.41% | 80.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.14% | 96.00% |
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 | 163077676 |
| LOTUS | LTS0171968 |
| wikiData | Q105164119 |