14-Hydroxy-3-((5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate
| Internal ID | 3fc09802-9a8a-4f66-9a55-bbc7a9a6a027 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives |
| IUPAC Name | [14-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O |
| InChI | InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3 |
| InChI Key | JLPDBLFIVFSOCC-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C32H48O9 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.40 |
| AKOS024319433 |
| NSC-254670 |
| FT-0673226 |
| 14-Hydroxy-3-((5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate |
![2D Structure of 14-Hydroxy-3-((5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/21524190-85bc-11ee-8f52-ad2c76d094f1.jpg "2D Structure of 14-Hydroxy-3-((5-hydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate")
| 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 | 98.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.35% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.02% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.46% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.46% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.38% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.23% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.91% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.88% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.33% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.15% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.29% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.86% | 92.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.59% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.53% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.47% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.33% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.29% | 97.33% |
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 |
| Cryptostegia grandiflora |
| Nerium oleander |
| PubChem | 200145 |
| LOTUS | LTS0232404 |
| wikiData | Q105130968 |