3,7-Bis(hydroxymethyl)-1-benzoxepin-5(2H)-one
| Internal ID | 5c75073a-44d8-4780-a444-9e882d6e8874 |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | 3,7-bis(hydroxymethyl)-2H-1-benzoxepin-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O4/c13-5-8-1-2-12-10(3-8)11(15)4-9(6-14)7-16-12/h1-4,13-14H,5-7H2 |
| InChI Key | UCUMDXDXNMSELY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 3,7-Bis(hydroxymethyl)-1-benzoxepin-5(2H)-one |
| UNII-33AKI0G121 |
| 1-Benzoxepin-5(2H)-one, 3,7-bis(hydroxymethyl)- |
| 60355-21-7 |
| Q27256254 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6254 | 62.54% |
| Blood Brain Barrier | - | 0.5822 | 58.22% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6819 | 68.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9601 | 96.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.9625 | 96.25% |
| P-glycoprotein substrate | - | 0.9160 | 91.60% |
| CYP3A4 substrate | - | 0.5930 | 59.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.7250 | 72.50% |
| CYP2C9 inhibition | - | 0.6480 | 64.80% |
| CYP2C19 inhibition | + | 0.5418 | 54.18% |
| CYP2D6 inhibition | - | 0.8568 | 85.68% |
| CYP1A2 inhibition | + | 0.6524 | 65.24% |
| CYP2C8 inhibition | - | 0.9256 | 92.56% |
| CYP inhibitory promiscuity | + | 0.5782 | 57.82% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8831 | 88.31% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | + | 0.9767 | 97.67% |
| Skin irritation | - | 0.6172 | 61.72% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7957 | 79.57% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.4751 | 47.51% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6841 | 68.41% |
| Acute Oral Toxicity (c) | II | 0.4457 | 44.57% |
| Estrogen receptor binding | + | 0.6905 | 69.05% |
| Androgen receptor binding | + | 0.6339 | 63.39% |
| Thyroid receptor binding | + | 0.5553 | 55.53% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6009 | 60.09% |
| Honey bee toxicity | - | 0.9089 | 90.89% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8474 | 84.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.84% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.22% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.18% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.70% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.67% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.66% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101417393 |
| LOTUS | LTS0027370 |
| wikiData | Q27256254 |