4-methoxy-2-methyl-6-[[2,12,14-trihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2H-pyran-5-one
| Internal ID | 1329a4b1-9946-4eb9-a12b-f84aca84168f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives |
| IUPAC Name | 4-methoxy-2-methyl-6-[[2,12,14-trihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2H-pyran-5-one |
| SMILES (Canonical) | CC1C=C(C(=O)C(O1)OC2CC3CCC4C(C3(CC2O)C)C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC |
| SMILES (Isomeric) | CC1C=C(C(=O)C(O1)OC2CC3CCC4C(C3(CC2O)C)C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)OC |
| InChI | InChI=1S/C30H40O10/c1-14-9-21(37-4)24(33)27(39-14)40-20-11-16-5-6-18-23(28(16,2)12-19(20)31)25(34)26(35)29(3)17(7-8-30(18,29)36)15-10-22(32)38-13-15/h9-10,14,16-20,23,26-27,31,35-36H,5-8,11-13H2,1-4H3 |
| InChI Key | PPGHVSHBDLAADD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O10 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of 4-methoxy-2-methyl-6-[[2,12,14-trihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2H-pyran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/05db5c00-83f3-11ee-8c72-17dbd664467f.jpg "2D Structure of 4-methoxy-2-methyl-6-[[2,12,14-trihydroxy-10,13-dimethyl-11-oxo-17-(5-oxo-2H-furan-3-yl)-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2H-pyran-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 | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.64% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.33% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.77% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.37% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.54% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.22% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.83% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.69% | 97.28% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.02% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.35% | 90.71% |
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 | 73817437 |
| LOTUS | LTS0052508 |
| wikiData | Q105212883 |