(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | cf77ef59-379d-46f2-978c-62a798b52212 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 |
SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 |
InChI Key | OLAMGHNQGZIWHZ-FZPYKCHMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O17 |
Molecular Weight | 885.00 g/mol |
Exact Mass | 884.47695082 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | 0.80 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.07% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.65% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.89% | 89.05% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.25% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.62% | 95.89% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.79% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.46% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.73% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.99% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.84% | 95.50% |
CHEMBL237 | P41145 | Kappa opioid receptor | 85.01% | 98.10% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.56% | 100.00% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.46% | 95.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.00% | 93.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.50% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 81.83% | 98.95% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.82% | 94.50% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.44% | 97.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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.
Allium nutans |
PubChem | 162964396 |
LOTUS | LTS0046867 |
wikiData | Q105193867 |