16-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-5-methoxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-3-one
| Internal ID | 9fa86d73-346b-44fc-b96a-7cb19ce16cf5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 16-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-5-methoxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C23C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)CC(C7O)OC)C)O6)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C23C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)CC(C7O)OC)C)O6)C)C |
| InChI | InChI=1S/C29H40O7/c1-13-9-19(34-25(32)14(13)2)15(3)28-23(35-28)11-18-16-10-22-29(36-22)24(31)20(33-6)12-21(30)27(29,5)17(16)7-8-26(18,28)4/h15-20,22-24,31H,7-12H2,1-6H3 |
| InChI Key | YFSJUKZIQJQSIU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 97.90 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 16-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-5-methoxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1dbc1170-85bb-11ee-be0c-593722a2d2b6.jpg "2D Structure of 16-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-5-methoxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadecan-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.75% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.53% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.66% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.17% | 92.98% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.09% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.89% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.75% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.12% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.51% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.14% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.29% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 86.62% | 96.01% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.55% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.67% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.64% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.61% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.50% | 93.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.33% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.15% | 95.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.77% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.21% | 97.05% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.18% | 93.04% |
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.
| Tubocapsicum anomalum |
| PubChem | 73306748 |
| LOTUS | LTS0076029 |
| wikiData | Q105347785 |