7-Ethenyl-9-hydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
| Internal ID | c16f6a80-5971-4dae-b6de-88fa5cc29362 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 7-ethenyl-9-hydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one |
| SMILES (Canonical) | CC1(CCC2C(=C1)C(CC3C2(CCC(=O)C3(C)COC4C(C(C(C(O4)CO)O)O)O)C)O)C=C |
| SMILES (Isomeric) | CC1(CCC2C(=C1)C(CC3C2(CCC(=O)C3(C)COC4C(C(C(C(O4)CO)O)O)O)C)O)C=C |
| InChI | InChI=1S/C26H40O8/c1-5-24(2)8-6-15-14(11-24)16(28)10-18-25(15,3)9-7-19(29)26(18,4)13-33-23-22(32)21(31)20(30)17(12-27)34-23/h5,11,15-18,20-23,27-28,30-32H,1,6-10,12-13H2,2-4H3 |
| InChI Key | YGCDMFKITFIOIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O8 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of 7-Ethenyl-9-hydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/43f05910-8704-11ee-86bb-33b90c2b411e.jpg "2D Structure of 7-Ethenyl-9-hydroxy-1,4a,7-trimethyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-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 | 98.93% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.34% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.11% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.52% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.06% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.53% | 99.43% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.68% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.63% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.37% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.04% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.77% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.58% | 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.
| There are no matching plants. |
| PubChem | 73804408 |
| LOTUS | LTS0064489 |
| wikiData | Q104201666 |