2,7-dihydroxy-4-methoxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one
| Internal ID | 9990426e-0a99-459d-bd31-9e18c10e8fa9 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 2,7-dihydroxy-4-methoxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)OC3=C(C2)C=C(C=C3OC)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)OC3=C(C2)C=C(C=C3OC)O |
| InChI | InChI=1S/C16H14O5/c1-8-3-9-5-10-6-11(17)7-13(20-2)15(10)21-16(19)14(9)12(18)4-8/h3-4,6-7,17-18H,5H2,1-2H3 |
| InChI Key | KVCDHVQUMGORFP-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 3.50 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,7-dihydroxy-4-methoxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/27-dihydroxy-4-methoxy-9-methyl-11h-benzoc1benzoxepin-6-one.jpg "2D Structure of 2,7-dihydroxy-4-methoxy-9-methyl-11H-benzo[c][1]benzoxepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9384 | 93.84% |
| Caco-2 | + | 0.8776 | 87.76% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6448 | 64.48% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.8758 | 87.58% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6201 | 62.01% |
| P-glycoprotein inhibitior | - | 0.8202 | 82.02% |
| P-glycoprotein substrate | - | 0.9522 | 95.22% |
| CYP3A4 substrate | + | 0.5361 | 53.61% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | - | 0.7470 | 74.70% |
| CYP2C9 inhibition | - | 0.6687 | 66.87% |
| CYP2C19 inhibition | - | 0.5640 | 56.40% |
| CYP2D6 inhibition | - | 0.7698 | 76.98% |
| CYP1A2 inhibition | + | 0.6479 | 64.79% |
| CYP2C8 inhibition | - | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | - | 0.5182 | 51.82% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5536 | 55.36% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | + | 0.8284 | 82.84% |
| Skin irritation | - | 0.6936 | 69.36% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8988 | 89.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5098 | 50.98% |
| Acute Oral Toxicity (c) | II | 0.6068 | 60.68% |
| Estrogen receptor binding | + | 0.7609 | 76.09% |
| Androgen receptor binding | - | 0.5349 | 53.49% |
| Thyroid receptor binding | - | 0.5138 | 51.38% |
| Glucocorticoid receptor binding | + | 0.8150 | 81.50% |
| Aromatase binding | + | 0.5214 | 52.14% |
| PPAR gamma | + | 0.5553 | 55.53% |
| Honey bee toxicity | - | 0.9209 | 92.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 | 97.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.83% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.74% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.34% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.91% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.54% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.96% | 96.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.58% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.56% | 97.21% |
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.
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| There are no matching plants. |
| PubChem | 102201896 |
| LOTUS | LTS0072050 |
| wikiData | Q105146454 |