[(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-17-[(2R,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Internal ID | 4e498539-6c23-4f06-b736-9750156ebc07 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3R,5R,7R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-17-[(2R,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC(CC(C(C(C)(C)OC)O)O)C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)O)C)C |
SMILES (Isomeric) | C[C@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2([C@@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)C)C |
InChI | InChI=1S/C41H70O12/c1-21(18-26(44)35(48)38(6,7)49-11)24-14-17-40(9)25(24)12-13-28-39(8)16-15-30(51-23(3)43)37(4,5)29(39)19-31(41(28,40)10)53-36-34(47)33(46)32(45)27(52-36)20-50-22(2)42/h21,24-36,44-48H,12-20H2,1-11H3/t21-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,39-,40-,41+/m1/s1 |
InChI Key | LXJYJJPDZVLUSI-JFZCHGIXSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C41H70O12 |
Molecular Weight | 755.00 g/mol |
Exact Mass | 754.48672766 g/mol |
Topological Polar Surface Area (TPSA) | 181.00 Ų |
XlogP | 4.90 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.26% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.59% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.62% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.15% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.72% | 95.89% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.32% | 96.61% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.11% | 95.71% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.07% | 95.58% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.04% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 87.36% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.10% | 100.00% |
CHEMBL3837 | P07711 | Cathepsin L | 87.05% | 96.61% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.43% | 93.04% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.32% | 100.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.31% | 98.05% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.20% | 94.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.86% | 89.00% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.84% | 89.50% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.72% | 85.31% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.62% | 97.14% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.17% | 92.50% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.26% | 92.78% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.25% | 96.90% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.34% | 94.73% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.33% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.20% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.29% | 94.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.23% | 96.47% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.10% | 91.19% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.06% | 95.50% |
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.
Dysoxylum cumingianum |
PubChem | 102062688 |
LOTUS | LTS0123114 |
wikiData | Q105158890 |