(1S,2R,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Internal ID | beba85b3-e750-49fc-b9d8-8df4fd9f8c58 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (1S,2R,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,6-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
SMILES (Canonical) | CC12CCC3C(=CC(=O)C4C3(C(C(C(C4)O)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O |
InChI | InChI=1S/C33H54O13/c1-29(2,42)9-8-22(46-28-26(40)25(39)24(38)20(14-34)45-28)32(5,43)21-7-11-33(44)16-12-18(35)17-13-19(36)23(37)27(41)31(17,4)15(16)6-10-30(21,33)3/h12,15,17,19-28,34,36-44H,6-11,13-14H2,1-5H3/t15-,17-,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,30+,31+,32+,33+/m0/s1 |
InChI Key | IOJDAWSWQWSBHN-MCOHBODNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C33H54O13 |
Molecular Weight | 658.80 g/mol |
Exact Mass | 658.35644177 g/mol |
Topological Polar Surface Area (TPSA) | 238.00 Ų |
XlogP | -2.10 |
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 | 99.38% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.15% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.16% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.41% | 96.61% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.51% | 95.89% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.89% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 88.25% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.85% | 85.14% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.54% | 97.14% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.10% | 91.03% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.55% | 94.78% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.31% | 97.28% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.03% | 100.00% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.18% | 94.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.96% | 93.04% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.93% | 95.93% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.16% | 96.21% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.79% | 91.07% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.55% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.24% | 92.50% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.06% | 98.75% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.47% | 96.47% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.46% | 85.94% |
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 | 101608291 |
LOTUS | LTS0094288 |
wikiData | Q105116695 |