15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
| Internal ID | 08a75c9b-bbc3-4f67-a1f3-0efe9b14ded7 |
| 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]-6-hydroxy-16-(hydroxymethyl)-2-methyl-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(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)CO)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)CO)C |
| InChI | InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-20-17-12-24-28(34-24)23(31)8-7-22(30)26(28,4)19(17)9-10-27(18,20)13-29/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3 |
| InChI Key | MNTRVOFVGDCIAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/20bd9220-8609-11ee-811c-c759183c9ad3.jpg "2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.10% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.52% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.95% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.74% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.29% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.63% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.17% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.09% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.30% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.04% | 91.07% |
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.
| Dunalia brachyacantha |
| PubChem | 73106251 |
| LOTUS | LTS0202432 |
| wikiData | Q105168579 |