(6S)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-(3-methylbut-2-enyl)-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
| Internal ID | fda45c18-9f8f-491c-bccf-0f0bb49390d1 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (6S)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-(3-methylbut-2-enyl)-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one |
| SMILES (Canonical) | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(C)(C)O)OC)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)O[C@@H](C3)C(C)(C)O)OC)C |
| InChI | InChI=1S/C26H28O7/c1-13(2)6-8-15-18(31-5)12-20-22(23(15)28)24(29)17-11-21(26(3,4)30)32-19-10-14(27)7-9-16(19)25(17)33-20/h6-7,9-10,12,21,27-28,30H,8,11H2,1-5H3/t21-/m0/s1 |
| InChI Key | AZRHPJPAQJTIOC-NRFANRHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H28O7 |
| Molecular Weight | 452.50 g/mol |
| Exact Mass | 452.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (6S)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-(3-methylbut-2-enyl)-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/368bf3e0-8421-11ee-9770-1be186221790.jpg "2D Structure of (6S)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-(3-methylbut-2-enyl)-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.12% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.31% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.09% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.73% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.47% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.45% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.88% | 89.50% |
| CHEMBL3194 | P02766 | Transthyretin | 86.13% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.13% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.54% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.90% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.60% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.01% | 96.90% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.72% | 89.62% |
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.
| Artocarpus heterophyllus |
| PubChem | 163057021 |
| LOTUS | LTS0023566 |
| wikiData | Q104921884 |