[15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate
| Internal ID | a5e0a1b3-dd8e-4c38-baea-7ca4b6f4f515 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)COC(=O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)O)C)O5)COC(=O)C)C |
| InChI | InChI=1S/C30H42O8/c1-14-10-23(37-27(35)15(14)2)16(3)19-6-7-21-18-11-25-30(38-25)26(34)22(32)12-24(33)28(30,5)20(18)8-9-29(19,21)13-36-17(4)31/h16,18-23,25-26,32,34H,6-13H2,1-5H3 |
| InChI Key | IQUFGVONARBIOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/41a32fe0-86be-11ee-8297-130178562266.jpg "2D Structure of [15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,6-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-16-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.53% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.03% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.75% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.67% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.96% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL204 | P00734 | Thrombin | 86.67% | 96.01% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.36% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.23% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.66% | 90.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.48% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.56% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.96% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.56% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.25% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.18% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.03% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.33% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.19% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.09% | 96.95% |
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 | 162866971 |
| LOTUS | LTS0093364 |
| wikiData | Q105118594 |