methyl 2-[[10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate
| Internal ID | a08f4698-4023-4a90-b508-d2e0f1c92041 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives |
| IUPAC Name | methyl 2-[[10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate |
| SMILES (Canonical) | CC1CC(C(O1)OC2CC3CCC4C(C3(CC2O)C=O)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)(C(=O)OC)O |
| SMILES (Isomeric) | CC1CC(C(O1)OC2CC3CCC4C(C3(CC2O)C=O)CCC5(C4(CCC5C6=CC(=O)OC6)O)C)(C(=O)OC)O |
| InChI | InChI=1S/C30H42O10/c1-16-12-29(35,25(34)37-3)26(39-16)40-23-11-18-4-5-21-20(28(18,15-31)13-22(23)32)6-8-27(2)19(7-9-30(21,27)36)17-10-24(33)38-14-17/h10,15-16,18-23,26,32,35-36H,4-9,11-14H2,1-3H3 |
| InChI Key | QLQSCJSKNAYZGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of methyl 2-[[10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/aa16a9e0-8623-11ee-93ba-6574bef18988.jpg "2D Structure of methyl 2-[[10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.33% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.17% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.12% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.27% | 81.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.17% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.63% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.32% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.72% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.61% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.00% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.65% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.10% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 80.84% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.56% | 97.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.43% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.15% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.07% | 93.04% |
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.
| Asclepias curassavica |
| PubChem | 75051804 |
| LOTUS | LTS0080514 |
| wikiData | Q105223735 |