methyl (3S,5R,8S,9R,10S,13R,14R)-10-formyl-3,17-dihydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
| Internal ID | fb852587-e8c7-4d9d-a390-0b9fcfe3f73d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | methyl (3S,5R,8S,9R,10S,13R,14R)-10-formyl-3,17-dihydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate |
| SMILES (Canonical) | CC1=CC2C(CCC3C2(CCC(C3(C)C)O)C=O)(C4(C1(C(=C(C4=O)C)O)C)C(=O)OC)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)O)C=O)([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C |
| InChI | InChI=1S/C26H36O6/c1-14-12-17-23(5,10-8-16-22(3,4)18(28)9-11-25(16,17)13-27)26(21(31)32-7)20(30)15(2)19(29)24(14,26)6/h12-13,16-18,28-29H,8-11H2,1-7H3/t16-,17-,18+,23+,24+,25+,26-/m1/s1 |
| InChI Key | KEWOZYPKHHIKQF-SQCGRQCHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O6 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of methyl (3S,5R,8S,9R,10S,13R,14R)-10-formyl-3,17-dihydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/16c12c30-85e3-11ee-a97e-05d045ecc49b.jpg "2D Structure of methyl (3S,5R,8S,9R,10S,13R,14R)-10-formyl-3,17-dihydroxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.81% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.65% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.60% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.60% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.84% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.96% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.32% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.23% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.06% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.30% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.29% | 91.03% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.42% | 94.97% |
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.
| There are no matching plants. |
| PubChem | 146683324 |
| LOTUS | LTS0079930 |
| wikiData | Q105140225 |