15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-3-one
| Internal ID | b1f43651-43fd-4528-963f-9890dacf44b0 |
| 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)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2=CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2=CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)O)C |
| InChI | InChI=1S/C29H40O7/c1-14-11-22(35-25(32)15(14)2)28(5,33)20-8-7-17-16-12-23-29(36-23)24(31)19(34-6)13-21(30)27(29,4)18(16)9-10-26(17,20)3/h8,16-19,22-24,31,33H,7,9-13H2,1-6H3 |
| InChI Key | OOYRLBQODZXAAB-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) | 106.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/32eb6400-857a-11ee-bae0-45b5d59bc802.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.55% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.43% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.67% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.66% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.59% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 90.24% | 97.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.53% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.44% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 88.16% | 96.01% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.02% | 93.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.58% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.01% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.20% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.46% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.42% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.40% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.11% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.16% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.31% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.07% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.02% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.40% | 96.39% |
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 | 73306785 |
| LOTUS | LTS0084649 |
| wikiData | Q105195847 |