(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-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'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 487d002f-7ea4-4d8e-b898-3d84637a9bd2 |
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)-5-hydroxy-6-(hydroxymethyl)-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'-piperidine]-16-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 |
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)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1 |
InChI | InChI=1S/C44H71NO15/c1-19-8-13-44(45-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-36(53)34(51)31(48)21(3)55-40)37(33(50)29(17-46)57-41)58-39-35(52)32(49)27(47)18-54-39/h6,19-21,23-41,45-53H,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-/m1/s1 |
InChI Key | CQRUYUGBBOLYTD-QOYNBSPSSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C44H71NO15 |
Molecular Weight | 854.00 g/mol |
Exact Mass | 853.48237056 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 1.20 |
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 | 99.06% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.59% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.57% | 95.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.61% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.58% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.16% | 92.88% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.82% | 95.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.51% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.29% | 96.61% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.05% | 91.24% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.03% | 95.89% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.89% | 89.05% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.74% | 92.94% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.08% | 94.75% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.76% | 95.50% |
CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.49% | 96.67% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.27% | 97.50% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.76% | 95.83% |
CHEMBL4208 | P20618 | Proteasome component C5 | 80.62% | 90.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.48% | 100.00% |
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.
Solanum anguivi |
PubChem | 101678903 |
LOTUS | LTS0070666 |
wikiData | Q104968211 |