[6-[[17-(5-ethyl-6-methylhept-3-en-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 hexadecanoate
Internal ID | b258ce51-83cf-44be-88e8-df2c88fab11a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
IUPAC Name | [6-[[17-(5-ethyl-6-methylhept-3-en-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 hexadecanoate |
SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(CC)C(C)C)C)C)O)O)O |
SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)C=CC(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/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3 |
InChI Key | SQDYRCMAEQXKCQ-UHFFFAOYSA-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 | 14.30 |
There are no found synonyms. |
![2D Structure of [6-[[17-(5-ethyl-6-methylhept-3-en-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 hexadecanoate 2D Structure of [6-[[17-(5-ethyl-6-methylhept-3-en-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 hexadecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ed800250-84d3-11ee-9751-b1a49bfb1674.jpg)
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 | 99.36% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.08% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.60% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.98% | 92.50% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 95.46% | 92.86% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.91% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.48% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.35% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.71% | 100.00% |
CHEMBL299 | P17252 | Protein kinase C alpha | 90.71% | 98.03% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.58% | 100.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.51% | 85.94% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.50% | 95.93% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.57% | 85.31% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.05% | 90.71% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.84% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.66% | 95.89% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.68% | 82.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.37% | 96.47% |
CHEMBL1871 | P10275 | Androgen Receptor | 85.28% | 96.43% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.79% | 97.29% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 84.64% | 97.50% |
CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.96% | 95.00% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.83% | 97.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 81.17% | 97.79% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.68% | 89.05% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.43% | 96.38% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
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.
Myrsine pellucida |
PubChem | 77916703 |
LOTUS | LTS0079077 |
wikiData | Q105257804 |