(3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol
| Internal ID | 2fcae199-69c3-41a5-85c2-c20caef51513 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54O10/c1-16(14-33)6-5-7-17(2)22-25(37)26(38)28-31(22,4)12-10-21-30(3)11-9-20(23(35)18(30)8-13-32(21,28)40)42-29-27(39)24(36)19(34)15-41-29/h8,16-17,19-29,33-40H,5-7,9-15H2,1-4H3/t16-,17+,19+,20-,21+,22-,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1 |
| InChI Key | BAPIUISJCSENCQ-JMPVZICJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H54O10 |
| Molecular Weight | 598.80 g/mol |
| Exact Mass | 598.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/f06f33f0-844d-11ee-86fb-3f04139e554d.jpg "2D Structure of (3S,4R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,8,15,16-tetrol")
| 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 | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.07% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.10% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.89% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.10% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.78% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.41% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.58% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.24% | 92.78% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.01% | 95.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.41% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.26% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.99% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.07% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 25232748 |
| LOTUS | LTS0227278 |
| wikiData | Q104922348 |