(2S,3R,4S,5R)-2-[[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-3,4,5-triol
| Internal ID | 809989c7-f603-4623-ab78-91aba08efe85 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O6/c1-4-14-5-7-16-15-6-8-18-23(32-24-22(30)21(29)20(28)13-31-24)19(27)10-12-26(18,3)17(15)9-11-25(14,16)2/h4,14-24,27-30H,1,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25+,26+/m0/s1 |
| InChI Key | NUEYXLIGUBUGOA-XICBTIPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H42O6 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6467eea0-8417-11ee-920a-951ed9a2de9d.jpg "2D Structure of (2S,3R,4S,5R)-2-[[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.71% | 95.58% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.60% | 83.57% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.08% | 95.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.66% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.27% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.53% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.52% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.44% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.02% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.12% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.38% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.85% | 92.94% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.06% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.84% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.07% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.97% | 97.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.26% | 98.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
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 | 21673270 |
| LOTUS | LTS0191973 |
| wikiData | Q105185844 |