(6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
| Internal ID | b84e648d-d816-4cee-a0c6-b8e3cb935183 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one |
| SMILES (Canonical) | CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(C)(C)O)OC |
| SMILES (Isomeric) | CC(C)/C=C/C1=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 |
| 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/h6-10,12-13,21,27-28,30H,11H2,1-5H3/b8-6+/t21-/m1/s1 |
| InChI Key | PEZAKJUGIDWOSG-HSTAZWAASA-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 | 4.80 |
| There are no found synonyms. |
![2D Structure of (6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/78130990-8728-11ee-a97a-35357c654d10.jpg "2D Structure of (6R)-3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-10-[(E)-3-methylbut-1-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 | 99.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.96% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.87% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.86% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.02% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.00% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.95% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 89.75% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.48% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.76% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.19% | 97.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.85% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.77% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.67% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.33% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.28% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.22% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.05% | 95.89% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.29% | 83.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.71% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.28% | 95.78% |
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 altilis |
| PubChem | 162945958 |
| LOTUS | LTS0183064 |
| wikiData | Q105207576 |