1-Hydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
| Internal ID | 7543998f-0faf-4c35-b451-81ae0d9a4911 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 1-hydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione |
| SMILES (Canonical) | COC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3OC2=O)CO)O |
| SMILES (Isomeric) | COC1=CC=CC2=C1C(=O)C3=C(C=C(C=C3OC2=O)CO)O |
| InChI | InChI=1S/C16H12O6/c1-21-11-4-2-3-9-13(11)15(19)14-10(18)5-8(7-17)6-12(14)22-16(9)20/h2-6,17-18H,7H2,1H3 |
| InChI Key | SBMXVFLOHBSCJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12O6 |
| Molecular Weight | 300.26 g/mol |
| Exact Mass | 300.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-hydroxy-3-hydroxymethyl-10-methoxybenzoc1benzoxepine-611-dione.jpg "2D Structure of 1-Hydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9342 | 93.42% |
| Caco-2 | + | 0.5113 | 51.13% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.5757 | 57.57% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7084 | 70.84% |
| P-glycoprotein inhibitior | - | 0.6867 | 68.67% |
| P-glycoprotein substrate | - | 0.6560 | 65.60% |
| CYP3A4 substrate | + | 0.6003 | 60.03% |
| CYP2C9 substrate | - | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8018 | 80.18% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6925 | 69.25% |
| CYP2D6 inhibition | - | 0.8896 | 88.96% |
| CYP1A2 inhibition | - | 0.6814 | 68.14% |
| CYP2C8 inhibition | + | 0.5214 | 52.14% |
| CYP inhibitory promiscuity | - | 0.6347 | 63.47% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8756 | 87.56% |
| Carcinogenicity (trinary) | Non-required | 0.5875 | 58.75% |
| Eye corrosion | - | 0.9710 | 97.10% |
| Eye irritation | + | 0.5885 | 58.85% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6437 | 64.37% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9390 | 93.90% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7840 | 78.40% |
| Acute Oral Toxicity (c) | II | 0.4012 | 40.12% |
| Estrogen receptor binding | + | 0.6299 | 62.99% |
| Androgen receptor binding | + | 0.8003 | 80.03% |
| Thyroid receptor binding | - | 0.6992 | 69.92% |
| Glucocorticoid receptor binding | + | 0.7455 | 74.55% |
| Aromatase binding | + | 0.8107 | 81.07% |
| PPAR gamma | + | 0.7919 | 79.19% |
| Honey bee toxicity | - | 0.8744 | 87.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8990 | 89.90% |
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 | 97.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.58% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.05% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.74% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.12% | 90.20% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.95% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.05% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.56% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.41% | 95.50% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.33% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10685592 |
| LOTUS | LTS0113698 |
| wikiData | Q104197144 |