3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
| Internal ID | 67c283e3-3464-4f35-8340-6005442dc0f2 |
| 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-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12-13,15,18-21,23-26,31-34H,4-11,14H2,1-3H3 |
| InChI Key | QREPIJRHFLRVPB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C29H42O8 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of 3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/89f9fef0-857d-11ee-a871-95bafed07d61.jpg "2D Structure of 3-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-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 | 97.94% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.86% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.04% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.54% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.31% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.81% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.05% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.08% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.80% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.54% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.25% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.93% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.64% | 91.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.63% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.37% | 82.69% |
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.
| Corchorus trilocularis |
| PubChem | 12303931 |
| LOTUS | LTS0234734 |
| wikiData | Q105226249 |