(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-hydroxy-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | b9eb24d2-23e3-4a0e-b6b0-0ae7cdc9c7c4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-hydroxy-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H56O12/c1-16(36)20-10-13-34(41)22-7-6-18-14-19(8-11-32(18,3)21(22)9-12-33(20,34)4)44-31-27(40)29(42-5)28(17(2)43-31)46-30-26(39)25(38)24(37)23(15-35)45-30/h6,16-17,19-31,35-41H,7-15H2,1-5H3/t16-,17+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34-/m0/s1 |
| InChI Key | XEKKWMHPFPMIRF-XIFDKCBBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H56O12 |
| Molecular Weight | 656.80 g/mol |
| Exact Mass | 656.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-hydroxy-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f66fee70-862e-11ee-b478-091c458a5ce9.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-hydroxy-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.25% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.63% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.85% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.54% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.16% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.80% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.32% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.31% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.40% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
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.
| There are no matching plants. |
| PubChem | 23244913 |
| LOTUS | LTS0205834 |
| wikiData | Q105326394 |