(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Internal ID | 6ecec6ef-a4d4-41dc-8ebf-802d9fb53309 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
SMILES (Canonical) | CC12CCC3C(=CC(=O)C4C3(CC(C(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC6C(C(C(C(O6)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O |
InChI | InChI=1S/C39H64O17/c1-35(2,50)9-8-26(56-34-32(49)30(47)28(45)24(16-41)55-34)38(5,51)25-7-11-39(52)18-12-20(42)19-13-22(53-33-31(48)29(46)27(44)23(15-40)54-33)21(43)14-36(19,3)17(18)6-10-37(25,39)4/h12,17,19,21-34,40-41,43-52H,6-11,13-16H2,1-5H3/t17-,19-,21-,22+,23+,24+,25-,26+,27-,28-,29-,30-,31+,32+,33-,34+,36+,37+,38+,39+/m0/s1 |
InChI Key | YVHRNKWYKHUPFK-SGKQXYIUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H64O17 |
Molecular Weight | 804.90 g/mol |
Exact Mass | 804.41435057 g/mol |
Topological Polar Surface Area (TPSA) | 297.00 Ų |
XlogP | -2.70 |
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 | 99.54% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.32% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.35% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.16% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.59% | 95.89% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.25% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
CHEMBL220 | P22303 | Acetylcholinesterase | 91.51% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.41% | 100.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.14% | 96.21% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.17% | 85.94% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 90.17% | 94.23% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.42% | 94.78% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.39% | 97.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.46% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.58% | 95.93% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.52% | 97.28% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.83% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.52% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.41% | 100.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.06% | 91.07% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.96% | 93.04% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.73% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.53% | 89.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.85% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.91% | 92.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.68% | 97.33% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.66% | 91.03% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.64% | 95.50% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.17% | 93.18% |
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.
Silene vulgaris |
PubChem | 101608290 |
LOTUS | LTS0220966 |
wikiData | Q105365374 |