10,11-Epoxy tremetone
| Internal ID | d66bf332-72ed-40a4-a20a-cb24e2e1740e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Acetophenones |
| IUPAC Name | 1-[2-(2-methyloxiran-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1=CC2=C(C=C1)OC(C2)C3(CO3)C |
| SMILES (Isomeric) | CC(=O)C1=CC2=C(C=C1)OC(C2)C3(CO3)C |
| InChI | InChI=1S/C13H14O3/c1-8(14)9-3-4-11-10(5-9)6-12(16-11)13(2)7-15-13/h3-5,12H,6-7H2,1-2H3 |
| InChI Key | GZARMOBQFMOKEQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14O3 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 10,11-EPOXY TREMETONE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6946 | 69.46% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7851 | 78.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | - | 0.9427 | 94.27% |
| P-glycoprotein substrate | - | 0.7817 | 78.17% |
| CYP3A4 substrate | - | 0.5217 | 52.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7051 | 70.51% |
| CYP3A4 inhibition | - | 0.7259 | 72.59% |
| CYP2C9 inhibition | - | 0.6391 | 63.91% |
| CYP2C19 inhibition | - | 0.6402 | 64.02% |
| CYP2D6 inhibition | - | 0.8754 | 87.54% |
| CYP1A2 inhibition | - | 0.5376 | 53.76% |
| CYP2C8 inhibition | - | 0.7098 | 70.98% |
| CYP inhibitory promiscuity | - | 0.6245 | 62.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6101 | 61.01% |
| Eye corrosion | - | 0.9627 | 96.27% |
| Eye irritation | - | 0.5886 | 58.86% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4192 | 41.92% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5425 | 54.25% |
| skin sensitisation | - | 0.5809 | 58.09% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5053 | 50.53% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6203 | 62.03% |
| Acute Oral Toxicity (c) | III | 0.6175 | 61.75% |
| Estrogen receptor binding | + | 0.6002 | 60.02% |
| Androgen receptor binding | - | 0.5978 | 59.78% |
| Thyroid receptor binding | - | 0.8496 | 84.96% |
| Glucocorticoid receptor binding | - | 0.6436 | 64.36% |
| Aromatase binding | - | 0.5065 | 50.65% |
| PPAR gamma | - | 0.6959 | 69.59% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6052 | 60.52% |
| Fish aquatic toxicity | + | 0.9733 | 97.33% |
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 | 95.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.15% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.78% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.07% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11042199 |
| LOTUS | LTS0153145 |
| wikiData | Q105024308 |