methyl (1R,2S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-(2-ethoxy-2-oxoethylidene)-2,10-dihydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
| Internal ID | a0521602-4564-4d08-913a-cd1aa85a763b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids > 7-beta-hydroxysteroids |
| IUPAC Name | methyl (1R,2S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-(2-ethoxy-2-oxoethylidene)-2,10-dihydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | CCOC(=O)C=C1CCC2C(C1C)C(=O)C(C3C2(CCC(C3(C)C(=O)OC)O)C)O |
| SMILES (Isomeric) | CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)C(=O)[C@@H]([C@@H]3[C@@]2(CC[C@@H]([C@]3(C)C(=O)OC)O)C)O |
| InChI | InChI=1S/C23H34O7/c1-6-30-16(25)11-13-7-8-14-17(12(13)2)18(26)19(27)20-22(14,3)10-9-15(24)23(20,4)21(28)29-5/h11-12,14-15,17,19-20,24,27H,6-10H2,1-5H3/b13-11+/t12-,14-,15-,17-,19-,20+,22+,23-/m0/s1 |
| InChI Key | XNWMGVQQWDGSEE-KPSKAHHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O7 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.19% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.93% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.31% | 93.67% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.03% | 96.43% |
| CHEMBL240 | Q12809 | HERG | 89.22% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.20% | 91.11% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.15% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.51% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.66% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.37% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.96% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.68% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.10% | 86.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
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.
| Erythrophleum fordii |
| PubChem | 163194704 |
| LOTUS | LTS0073769 |
| wikiData | Q105332015 |