3-[(6-deoxy-3-O-methylhexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
| Internal ID | 02d444a1-624e-4d57-b394-3a0d5faecb8c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | 3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)O)O)C)C)O)OC)O |
| InChI | InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3 |
| InChI Key | CPFNIKYEDJFRAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O9 |
| Molecular Weight | 550.70 g/mol |
| Exact Mass | 550.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.30 |
| AKOS027378057 |
![2D Structure of 3-[(6-deoxy-3-O-methylhexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide](https://plantaedb.com/storage/docs/compounds/2023/11/3-6-deoxy-3-o-methylhexopyranosyloxy-1416-dihydroxycard-2022-enolide.jpg "2D Structure of 3-[(6-deoxy-3-O-methylhexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide")
| 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 | 97.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.80% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.08% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.37% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.51% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.24% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.32% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.94% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.07% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.13% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.34% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.11% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.97% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.31% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.15% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.59% | 97.36% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.54% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.28% | 92.50% |
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.
| Adenium obesum |
| Digitalis lanata |
| Digitalis purpurea |
| PubChem | 12443091 |
| LOTUS | LTS0211634 |
| wikiData | Q104967487 |