3-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | 9043f10f-3ed8-424e-95ad-60c14b2da49d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h3,11,18-23,25-32,36-37,39-44H,4-10,12-15H2,1-2H3/t18-,19-,20-,21+,22+,23+,25+,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-/m0/s1 |
| InChI Key | BPYRVOCFRMKMIP-IYNILITPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52O14 |
| Molecular Weight | 696.80 g/mol |
| Exact Mass | 696.33570633 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of 3-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd47cd40-86b8-11ee-8664-69ac67623ebf.jpg "2D Structure of 3-[(3S,8R,9S,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one")
| 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 | 98.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.43% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.56% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.15% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.31% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.18% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.73% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.43% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.47% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.04% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.88% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.50% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.39% | 97.36% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.40% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.28% | 94.33% |
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.
| Xysmalobium undulatum |
| PubChem | 60208870 |
| LOTUS | LTS0085751 |
| wikiData | Q104944221 |