(2R,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane
| Internal ID | 20e20828-4c17-46ea-9c5a-7dfbcb920d2f |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (2R,3R)-2-methyl-3-(2,4,5-trimethoxyphenyl)oxirane |
| SMILES (Canonical) | CC1C(O1)C2=CC(=C(C=C2OC)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](O1)C2=CC(=C(C=C2OC)OC)OC |
| InChI | InChI=1S/C12H16O4/c1-7-12(16-7)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-7,12H,1-4H3/t7-,12+/m1/s1 |
| InChI Key | NPWQZYRDLOGPMX-KRTXAFLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 40.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.9095 | 90.95% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7385 | 73.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8775 | 87.75% |
| OATP1B3 inhibitior | + | 0.9789 | 97.89% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7703 | 77.03% |
| P-glycoprotein inhibitior | - | 0.9261 | 92.61% |
| P-glycoprotein substrate | - | 0.9364 | 93.64% |
| CYP3A4 substrate | - | 0.6124 | 61.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6700 | 67.00% |
| CYP3A4 inhibition | - | 0.7542 | 75.42% |
| CYP2C9 inhibition | - | 0.9291 | 92.91% |
| CYP2C19 inhibition | + | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.5118 | 51.18% |
| CYP2C8 inhibition | - | 0.7579 | 75.79% |
| CYP inhibitory promiscuity | + | 0.6646 | 66.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8408 | 84.08% |
| Carcinogenicity (trinary) | Non-required | 0.4947 | 49.47% |
| Eye corrosion | - | 0.8603 | 86.03% |
| Eye irritation | + | 0.7187 | 71.87% |
| Skin irritation | - | 0.6850 | 68.50% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6901 | 69.01% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.7721 | 77.21% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4718 | 47.18% |
| Acute Oral Toxicity (c) | III | 0.5461 | 54.61% |
| Estrogen receptor binding | - | 0.7450 | 74.50% |
| Androgen receptor binding | - | 0.7885 | 78.85% |
| Thyroid receptor binding | - | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | - | 0.7353 | 73.53% |
| Aromatase binding | - | 0.7448 | 74.48% |
| PPAR gamma | - | 0.5686 | 56.86% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7525 | 75.25% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.22% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.14% | 94.03% |
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