Spirost-5-en-3-yl 4-O-hexopyranosylhexopyranoside
| Internal ID | b6887a66-d94f-4231-9c29-630b99b86661 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,5'R,6R,7S,8R,9S,13R)-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-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)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)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1 |
| InChI | InChI=1S/C39H62O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21?,22?,23?,24?,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39-/m1/s1 |
| InChI Key | OBVNUYXMOLOYPW-SNOMKWOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H62O13 |
| Molecular Weight | 738.90 g/mol |
| Exact Mass | 738.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.90 |
| 60454-77-5 |
| Spirost-5-en-3-yl 4-O-hexopyranosylhexopyranoside |
| 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 | 98.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.90% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.79% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.63% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.21% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.02% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.63% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.53% | 92.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.94% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.37% | 98.10% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.76% | 94.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.10% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.88% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.41% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.37% | 94.23% |
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.
| Capsicum annuum |
| Polygonatum kingianum |
| PubChem | 148877 |
| LOTUS | LTS0231148 |
| wikiData | Q82960575 |