(2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one
| Internal ID | 8e38eba0-ee90-4711-a7fb-dc27f763c680 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O7/c1-6-16-11-24(36-25(33)15(16)2)28(5,34)23-8-10-29(35)18-12-20(30)19-13-21(31)22(32)14-26(19,3)17(18)7-9-27(23,29)4/h12,17,19,21-24,31-32,34-35H,6-11,13-14H2,1-5H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 |
| InChI Key | LLXAAKCFCCZZLC-FORVDKSSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of (2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/8096e6f0-8321-11ee-ad9d-69edd3ef8619.jpg "2D Structure of (2R)-4-ethyl-2-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.09% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.58% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.63% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.18% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.67% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 88.70% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.49% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.33% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.13% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.73% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.33% | 91.07% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.93% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.66% | 97.05% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.56% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.86% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.50% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.15% | 96.43% |
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.
| Ajuga decumbens |
| PubChem | 44566367 |
| LOTUS | LTS0064069 |
| wikiData | Q105153773 |