(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(1S,2S,4S,5'R,6R,7S,8R,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]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | e6d023a2-7411-4d09-b8ce-e7f7404da46a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(1S,2S,4S,5'R,6R,7S,8R,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]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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)C)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)C)O)O)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)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)C)C)C)OC1 |
InChI | InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(34(50)32(48)22(4)56-42)60-41-37(53)35(51)38(29(17-46)58-41)59-40-36(52)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,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 | LEXYZULQYUZKOY-KOCGNUEFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H72O16 |
Molecular Weight | 869.00 g/mol |
Exact Mass | 868.48203620 g/mol |
Topological Polar Surface Area (TPSA) | 236.00 Ų |
XlogP | 1.30 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.04% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.48% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.72% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.98% | 95.89% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.84% | 95.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.80% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.69% | 89.05% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.35% | 96.61% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.65% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.09% | 92.50% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.92% | 100.00% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.13% | 94.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.50% | 94.00% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.49% | 98.10% |
CHEMBL2581 | P07339 | Cathepsin D | 81.04% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.47% | 91.71% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.44% | 97.50% |
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.
Lotus corniculatus |
PubChem | 162959772 |
LOTUS | LTS0173759 |
wikiData | Q105150880 |