2-[1-(5-chloro-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
| Internal ID | a1178b82-b504-4fd7-b292-e8a62f655908 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 2-[1-(5-chloro-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)Cl)O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)Cl)O)C)CO |
| InChI | InChI=1S/C28H39ClO5/c1-15-12-22(34-25(33)18(15)14-30)16(2)19-7-8-20-17-13-24(32)28(29)10-5-6-23(31)27(28,4)21(17)9-11-26(19,20)3/h5-6,16-17,19-22,24,30,32H,7-14H2,1-4H3 |
| InChI Key | CEUVHLKCEJLVTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H39ClO5 |
| Molecular Weight | 491.10 g/mol |
| Exact Mass | 490.2486020 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 2-[1-(5-chloro-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/eef213c0-86f1-11ee-ac4a-ed31346a2855.jpg "2D Structure of 2-[1-(5-chloro-6-hydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.95% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.43% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.10% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.08% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.84% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.77% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.57% | 98.03% |
| CHEMBL204 | P00734 | Thrombin | 83.82% | 96.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.78% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.06% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.01% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.23% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.86% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
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.
| Vassobia breviflora |
| PubChem | 12304661 |
| LOTUS | LTS0184862 |
| wikiData | Q104956089 |