1,9-Dihydroxy-3-(hydroxymethyl)-10-methoxydibenzo(b,e)oxepine-6,11-dione
| Internal ID | 21168c01-5258-4990-b398-10640933a5e2 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H12O7/c1-22-15-9(18)3-2-8-12(15)14(20)13-10(19)4-7(6-17)5-11(13)23-16(8)21/h2-5,17-19H,6H2,1H3 |
| InChI Key | ZFMRGVYMFWBVLX-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H12O7 |
| Molecular Weight | 316.26 g/mol |
| Exact Mass | 316.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 1,9-dihydroxy-3-(hydroxymethyl)-10-methoxydibenzo[b,e]oxepine-6,11-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8832 | 88.32% |
| Caco-2 | - | 0.6920 | 69.20% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6388 | 63.88% |
| OATP2B1 inhibitior | - | 0.5587 | 55.87% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7038 | 70.38% |
| P-glycoprotein inhibitior | - | 0.7765 | 77.65% |
| P-glycoprotein substrate | - | 0.7951 | 79.51% |
| CYP3A4 substrate | + | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8142 | 81.42% |
| CYP2C9 inhibition | + | 0.6468 | 64.68% |
| CYP2C19 inhibition | - | 0.7125 | 71.25% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.7300 | 73.00% |
| CYP2C8 inhibition | + | 0.4463 | 44.63% |
| CYP inhibitory promiscuity | - | 0.6238 | 62.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6597 | 65.97% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | + | 0.7010 | 70.10% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | + | 0.6336 | 63.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6259 | 62.59% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9026 | 90.26% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8290 | 82.90% |
| Acute Oral Toxicity (c) | II | 0.3887 | 38.87% |
| Estrogen receptor binding | + | 0.7788 | 77.88% |
| Androgen receptor binding | + | 0.7770 | 77.70% |
| Thyroid receptor binding | - | 0.6929 | 69.29% |
| Glucocorticoid receptor binding | + | 0.8102 | 81.02% |
| Aromatase binding | + | 0.8019 | 80.19% |
| PPAR gamma | + | 0.8105 | 81.05% |
| Honey bee toxicity | - | 0.8866 | 88.66% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 | 99.06% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.55% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.32% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.56% | 93.99% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.40% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.81% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.99% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.91% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10495591 |
| LOTUS | LTS0228399 |
| wikiData | Q77568056 |