3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | 26ccf87a-3c06-40d5-bb08-b86df3c29edc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h7,11,16-17,19-21,23-26,30,32-35H,3-6,8-10,12-14H2,1-2H3 |
| InChI Key | ZQVQPOOYNJQKPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/605dc4a0-86ef-11ee-99e2-9d9547d79782.jpg "2D Structure of 3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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 | 98.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.52% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.44% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.12% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.43% | 96.21% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.13% | 94.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.10% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.91% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.98% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.72% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.74% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.27% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.67% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.81% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.33% | 89.00% |
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.
| Anodendron affine |
| PubChem | 162874868 |
| LOTUS | LTS0197495 |
| wikiData | Q105381783 |