17-Hydroxy-15-[2-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | 7f89572f-4df1-421b-b075-763328cb1ebe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 17-hydroxy-15-[2-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC5C6(C4(C(=O)C=CC6)C)O5)O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(C(CC4C3CC5C6(C4(C(=O)C=CC6)C)O5)O)C)CO |
| InChI | InChI=1S/C28H38O7/c1-14-9-21(34-25(33)16(14)12-29)17(13-30)19-7-6-18-15-10-24-28(35-24)8-4-5-22(31)27(28,3)20(15)11-23(32)26(18,19)2/h4-5,15,17-21,23-24,29-30,32H,6-13H2,1-3H3 |
| InChI Key | NJVYAQHXOPPQQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 17-Hydroxy-15-[2-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/fbbc8ff0-8590-11ee-a72d-5309ffd5da44.jpg "2D Structure of 17-Hydroxy-15-[2-hydroxy-1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-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 | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.13% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.85% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.33% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.26% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.91% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.08% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.84% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.68% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.22% | 86.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.80% | 96.37% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.79% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.74% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.12% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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 | 162871327 |
| LOTUS | LTS0197932 |
| wikiData | Q105180341 |