(5S,6S)-5,9-dihydroxy-2-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-6-carbaldehyde
| Internal ID | 0a8a33de-1e41-486f-ae0e-3cb78f067f85 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | (5S,6S)-5,9-dihydroxy-2-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-6-carbaldehyde |
| SMILES (Canonical) | COC1=CC2=C(C=C1)C(C(C3=C(O2)C=C(C=C3)O)C=O)O |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)[C@H]([C@H](C3=C(O2)C=C(C=C3)O)C=O)O |
| InChI | InChI=1S/C16H14O5/c1-20-10-3-5-12-15(7-10)21-14-6-9(18)2-4-11(14)13(8-17)16(12)19/h2-8,13,16,18-19H,1H3/t13-,16+/m0/s1 |
| InChI Key | UZRINNSKXOMIIO-XJKSGUPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (5S,6S)-5,9-dihydroxy-2-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/5s6s-59-dihydroxy-2-methoxy-56-dihydrobenzob1benzoxepine-6-carbaldehyde.jpg "2D Structure of (5S,6S)-5,9-dihydroxy-2-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-6-carbaldehyde")
| 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 | 96.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.36% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.52% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.94% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.26% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.50% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.78% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.35% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.31% | 89.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.87% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.65% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
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.
| Dendrobium longicornu |
| PubChem | 162944412 |
| LOTUS | LTS0163887 |
| wikiData | Q105282436 |