Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
| Internal ID | 19cf7f59-0ec2-42a5-8016-42d4ceb2ec5a |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Oxirane carboxylic acids and derivatives > Oxirane carboxylic acids |
| IUPAC Name | methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O3/c1-10-7(9)8-5-3-2-4-6(8)11-8/h2-6H,1H3 |
| InChI Key | QABTZOKANJRUFL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H8O3 |
| Molecular Weight | 152.15 g/mol |
| Exact Mass | 152.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 1-carbomethoxybenzene 1,2-oxide |
| 67490-09-9 |
| DTXSID10497169 |
| CHEBI:205062 |
![2D Structure of Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-7-oxabicyclo410hepta-24-diene-1-carboxylate.jpg "2D Structure of Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5623 | 56.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9489 | 94.89% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9573 | 95.73% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9393 | 93.93% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8205 | 82.05% |
| CYP3A4 inhibition | - | 0.9293 | 92.93% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.6138 | 61.38% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.7107 | 71.07% |
| CYP2C8 inhibition | - | 0.8563 | 85.63% |
| CYP inhibitory promiscuity | - | 0.8389 | 83.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7519 | 75.19% |
| Carcinogenicity (trinary) | Non-required | 0.6036 | 60.36% |
| Eye corrosion | - | 0.7004 | 70.04% |
| Eye irritation | + | 0.9341 | 93.41% |
| Skin irritation | + | 0.5162 | 51.62% |
| Skin corrosion | - | 0.9037 | 90.37% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7863 | 78.63% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5534 | 55.34% |
| skin sensitisation | + | 0.6686 | 66.86% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5916 | 59.16% |
| Acute Oral Toxicity (c) | III | 0.4875 | 48.75% |
| Estrogen receptor binding | - | 0.9575 | 95.75% |
| Androgen receptor binding | - | 0.6622 | 66.22% |
| Thyroid receptor binding | - | 0.8434 | 84.34% |
| Glucocorticoid receptor binding | - | 0.9129 | 91.29% |
| Aromatase binding | - | 0.8773 | 87.73% |
| PPAR gamma | - | 0.8607 | 86.07% |
| Honey bee toxicity | - | 0.7291 | 72.91% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.4758 | 47.58% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.94% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.65% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.22% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.18% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12414263 |
| LOTUS | LTS0172929 |
| wikiData | Q77421847 |