[15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
| Internal ID | 6b88edef-0e4a-4d44-a423-14c1b5ff14f4 |
| 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-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)COC(=O)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)COC(=O)C)O)C |
| InChI | InChI=1S/C30H40O8/c1-15-12-24(37-26(34)16(15)2)28(5,35)21-7-6-20-18-13-25-30(38-25)23(33)9-8-22(32)27(30,4)19(18)10-11-29(20,21)14-36-17(3)31/h8-9,18-21,23-25,33,35H,6-7,10-14H2,1-5H3 |
| InChI Key | ADGDOIIPOAAERD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O8 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7e95b180-8204-11ee-9b6f-69cda5a31e6d.jpg "2D Structure of [15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-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 | 97.59% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.74% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.26% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.48% | 93.04% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.16% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.85% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.22% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.92% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.61% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.08% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.97% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.87% | 100.00% |
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 |
| Physalis coztomatl |
| PubChem | 73197334 |
| LOTUS | LTS0238655 |
| wikiData | Q104909557 |