2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Internal ID | 7f5bd8c9-c16b-4e3a-91de-101b59e70415 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
IUPAC Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
SMILES (Isomeric) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC1 |
InChI | InChI=1S/C39H64O14/c1-17-5-10-39(49-15-17)18(2)28-25(53-39)13-22-20-12-24(41)23-11-19(6-8-37(23,3)21(20)7-9-38(22,28)4)50-36-34(47)32(45)30(43)27(52-36)16-48-35-33(46)31(44)29(42)26(14-40)51-35/h17-36,40-47H,5-16H2,1-4H3 |
InChI Key | GARIYKJPRDSJFN-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H64O14 |
Molecular Weight | 756.90 g/mol |
Exact Mass | 756.42960671 g/mol |
Topological Polar Surface Area (TPSA) | 217.00 Ų |
XlogP | 1.40 |
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 | 98.03% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.76% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.70% | 96.61% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 93.42% | 95.93% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.91% | 89.05% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.56% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.82% | 96.21% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.42% | 92.86% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.86% | 96.95% |
CHEMBL237 | P41145 | Kappa opioid receptor | 89.73% | 98.10% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.86% | 92.50% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.50% | 97.31% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.15% | 86.92% |
CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.34% | 92.32% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.39% | 97.86% |
CHEMBL206 | P03372 | Estrogen receptor alpha | 84.20% | 97.64% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.83% | 95.89% |
CHEMBL233 | P35372 | Mu opioid receptor | 83.47% | 97.93% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.22% | 93.04% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.41% | 92.62% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.18% | 100.00% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.16% | 91.71% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.05% | 92.94% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.82% | 95.89% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.59% | 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.
Solanum torvum |
PubChem | 74429609 |
LOTUS | LTS0149236 |
wikiData | Q105005598 |