(1-[(3-chlorome-(E)-thylene)-2,3-dihydro-1-benzoxepin-7-yl]-methanol)
| Internal ID | 4c8b708e-727b-46c8-b94b-8f1ff1f31dcd |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (3E)-3-(chloromethylidene)-7-(hydroxymethyl)-1-benzoxepin-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H11ClO3/c13-5-8-1-3-10-11(16-7-8)4-2-9(6-14)12(10)15/h1-5,14-15H,6-7H2/b8-5+ |
| InChI Key | CUDHJKWZWLRYEY-VMPITWQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H11ClO3 |
| Molecular Weight | 238.66 g/mol |
| Exact Mass | 238.0396719 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1-[(3-chlorome-(E)-thylene)-2,3-dihydro-1-benzoxepin-7-yl]-methanol)](https://plantaedb.com/storage/docs/compounds/2023/11/1-3-chlorome-e-thylene-23-dihydro-1-benzoxepin-7-yl-methanol.jpg "2D Structure of (1-[(3-chlorome-(E)-thylene)-2,3-dihydro-1-benzoxepin-7-yl]-methanol)")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | + | 0.8047 | 80.47% |
| Blood Brain Barrier | - | 0.5201 | 52.01% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4974 | 49.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein substrate | - | 0.8843 | 88.43% |
| CYP3A4 substrate | - | 0.5172 | 51.72% |
| CYP2C9 substrate | + | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.6846 | 68.46% |
| CYP3A4 inhibition | - | 0.7753 | 77.53% |
| CYP2C9 inhibition | - | 0.6496 | 64.96% |
| CYP2C19 inhibition | + | 0.5787 | 57.87% |
| CYP2D6 inhibition | - | 0.8392 | 83.92% |
| CYP1A2 inhibition | + | 0.6482 | 64.82% |
| CYP2C8 inhibition | - | 0.7695 | 76.95% |
| CYP inhibitory promiscuity | + | 0.7483 | 74.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6084 | 60.84% |
| Eye corrosion | - | 0.9497 | 94.97% |
| Eye irritation | + | 0.9071 | 90.71% |
| Skin irritation | - | 0.6164 | 61.64% |
| Skin corrosion | - | 0.8563 | 85.63% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5341 | 53.41% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.4791 | 47.91% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6118 | 61.18% |
| Acute Oral Toxicity (c) | II | 0.4131 | 41.31% |
| Estrogen receptor binding | + | 0.8954 | 89.54% |
| Androgen receptor binding | + | 0.7261 | 72.61% |
| Thyroid receptor binding | + | 0.7640 | 76.40% |
| Glucocorticoid receptor binding | + | 0.7483 | 74.83% |
| Aromatase binding | + | 0.7239 | 72.39% |
| PPAR gamma | + | 0.8971 | 89.71% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8687 | 86.87% |
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 | 98.81% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.79% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.52% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.88% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.36% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.97% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.60% | 86.33% |
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 | 139586682 |
| LOTUS | LTS0018506 |
| wikiData | Q77512085 |