2-Oxabicyclo[3.1.0]hexa-1(5),3-diene
| Internal ID | dcbbbf9e-a1c8-4808-bd05-6b18539f7e48 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 2-oxabicyclo[3.1.0]hexa-1(5),3-diene |
| SMILES (Canonical) | C1C2=C1OC=C2 |
| SMILES (Isomeric) | C1C2=C1OC=C2 |
| InChI | InChI=1S/C5H4O/c1-2-6-5-3-4(1)5/h1-2H,3H2 |
| InChI Key | RGJOCWAYOLIQRR-UHFFFAOYSA-N |
| Popularity | 224 references in papers |
| Molecular Formula | C5H4O |
| Molecular Weight | 80.08 g/mol |
| Exact Mass | 80.026214747 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL3096575 |
![2D Structure of 2-Oxabicyclo[3.1.0]hexa-1(5),3-diene](https://plantaedb.com/storage/docs/compounds/2023/11/2-oxabicyclo310hexa-153-diene.jpg "2D Structure of 2-Oxabicyclo[3.1.0]hexa-1(5),3-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7605 | 76.05% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4142 | 41.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9755 | 97.55% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9424 | 94.24% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.9895 | 98.95% |
| CYP3A4 substrate | - | 0.7717 | 77.17% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.4219 | 42.19% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.8725 | 87.25% |
| CYP2C19 inhibition | + | 0.5662 | 56.62% |
| CYP2D6 inhibition | - | 0.8483 | 84.83% |
| CYP1A2 inhibition | + | 0.6231 | 62.31% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.7341 | 73.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7436 | 74.36% |
| Carcinogenicity (trinary) | Warning | 0.4838 | 48.38% |
| Eye corrosion | + | 0.6984 | 69.84% |
| Eye irritation | + | 0.9816 | 98.16% |
| Skin irritation | + | 0.8744 | 87.44% |
| Skin corrosion | - | 0.8322 | 83.22% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7780 | 77.80% |
| Micronuclear | - | 0.6141 | 61.41% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.6651 | 66.51% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6474 | 64.74% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | - | 0.9476 | 94.76% |
| Androgen receptor binding | - | 0.7646 | 76.46% |
| Thyroid receptor binding | - | 0.8740 | 87.40% |
| Glucocorticoid receptor binding | - | 0.8694 | 86.94% |
| Aromatase binding | - | 0.8474 | 84.74% |
| PPAR gamma | - | 0.8639 | 86.39% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.8880 | 88.80% |
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 | 87.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.04% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23332032 |
| LOTUS | LTS0025530 |
| wikiData | Q105235903 |