2-[4-Hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
| Internal ID | 071f4b41-4996-4b2a-8648-f33703f13fa8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 2-[4-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)O)C)C)O)OC6C(C(C(C(O6)CO)O)OC)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CC=C3C2)O)C(C)O)C)C)O)OC6C(C(C(C(O6)CO)O)OC)O |
| InChI | InChI=1S/C34H56O11/c1-17(36)21-10-13-34(40)23-7-6-19-14-20(8-11-32(19,3)22(23)9-12-33(21,34)4)43-26-15-24(37)29(18(2)42-26)45-31-28(39)30(41-5)27(38)25(16-35)44-31/h6,17-18,20-31,35-40H,7-16H2,1-5H3 |
| InChI Key | KROKKCYXGJSMEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O11 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.38226260 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/9c39da60-8691-11ee-a8d6-f5237f9bee41.jpg "2D Structure of 2-[4-Hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol")
| 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 | 99.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.03% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.50% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.28% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.84% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.44% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.37% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.56% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.23% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.69% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.63% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.70% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.57% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.19% | 87.45% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 80.51% | 95.52% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.41% | 94.00% |
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.
| Adenia cissampeloides |
| PubChem | 162877266 |
| LOTUS | LTS0095037 |
| wikiData | Q105145143 |