(2R)-2-[(1R)-2-hydroxy-1-[(5R,6R,8S,9S,10R,12R,13S,14S,17R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
| Internal ID | f9bbdee4-3416-4592-989e-6250c78a0c45 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-2-hydroxy-1-[(5R,6R,8S,9S,10R,12R,13S,14S,17R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)O)C)C |
| InChI | InChI=1S/C28H40O7/c1-14-10-21(35-25(33)15(14)2)17(13-29)19-8-7-18-16-11-24(32)28(34)9-5-6-22(30)27(28,4)20(16)12-23(31)26(18,19)3/h5-6,16-21,23-24,29,31-32,34H,7-13H2,1-4H3/t16-,17-,18-,19+,20-,21+,23+,24+,26-,27-,28-/m0/s1 |
| InChI Key | PXBJIGCBUIUIPR-OOHVVAOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1R)-2-hydroxy-1-[(5R,6R,8S,9S,10R,12R,13S,14S,17R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/ccdf5fb0-8542-11ee-8567-7f29900e4974.jpg "2D Structure of (2R)-2-[(1R)-2-hydroxy-1-[(5R,6R,8S,9S,10R,12R,13S,14S,17R)-5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.20% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.01% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.91% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.97% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.57% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.55% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.27% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.50% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.25% | 97.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.05% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.26% | 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.
| Datura metel |
| PubChem | 163195472 |
| LOTUS | LTS0163476 |
| wikiData | Q105216089 |