[6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate
| Internal ID | 444a9fd2-f0aa-4d20-878d-c4e071aaa06a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)OC(=O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)C)OC(=O)C)CO |
| InChI | InChI=1S/C31H44O9/c1-14-9-21(39-28(36)18(14)13-32)15(2)26-22(38-16(3)33)11-20-17-10-25-31(40-25)27(35)23(37-6)12-24(34)30(31,5)19(17)7-8-29(20,26)4/h15,17,19-23,25-27,32,35H,7-13H2,1-6H3 |
| InChI Key | RRPIPORPPFYBRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O9 |
| Molecular Weight | 560.70 g/mol |
| Exact Mass | 560.29853298 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/92f55bf0-8588-11ee-a855-0f19aecf260f.jpg "2D Structure of [6-Hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 98.13% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.11% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.56% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.14% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.51% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.39% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.26% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.01% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.80% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.83% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.73% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.90% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.57% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.29% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.41% | 91.07% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.27% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.84% | 95.50% |
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.
| Iochroma gesnerioides |
| PubChem | 163089969 |
| LOTUS | LTS0062757 |
| wikiData | Q105244285 |