(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol
Internal ID | f63bdfe8-5cf9-4693-a416-6ac423d9fc71 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1OC6C(C(C(C(O6)CO)O)O)O)C)C(C)CCC(=C)C(C)C)C |
SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)[C@H](C)CCC(=C)C(C)C)C |
InChI | InChI=1S/C36H60O6/c1-20(2)21(3)8-9-22(4)24-12-14-34(7)28-11-10-25-23(5)26(41-32-31(40)30(39)29(38)27(18-37)42-32)13-15-35(25)19-36(28,35)17-16-33(24,34)6/h20,22-32,37-40H,3,8-19H2,1-2,4-7H3/t22-,23+,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34+,35-,36+/m1/s1 |
InChI Key | QJIIOQSORMCNEC-NRWVJDROSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H60O6 |
Molecular Weight | 588.90 g/mol |
Exact Mass | 588.43898963 g/mol |
Topological Polar Surface Area (TPSA) | 99.40 Ų |
XlogP | 8.30 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.01% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.50% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.81% | 96.61% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.34% | 97.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.08% | 97.79% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.64% | 96.21% |
CHEMBL237 | P41145 | Kappa opioid receptor | 91.30% | 98.10% |
CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.77% | 95.58% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.88% | 89.05% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.63% | 94.45% |
CHEMBL233 | P35372 | Mu opioid receptor | 87.40% | 97.93% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.17% | 96.09% |
CHEMBL3837 | P07711 | Cathepsin L | 87.04% | 96.61% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.50% | 97.53% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.38% | 91.24% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.44% | 100.00% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 83.89% | 97.86% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.77% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.51% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.00% | 95.50% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.85% | 91.03% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.52% | 96.77% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.39% | 99.17% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.36% | 90.24% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.31% | 99.17% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 81.97% | 95.36% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.89% | 92.86% |
CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 81.73% | 92.86% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.72% | 94.45% |
CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.26% | 92.38% |
CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.84% | 99.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.55% | 95.83% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.35% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.07% | 94.75% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.06% | 99.18% |
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.
Cedrela odorata |
Cydonia oblonga |
PubChem | 163019628 |
LOTUS | LTS0168088 |
wikiData | Q105346129 |