Methyl 2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
| Internal ID | 77844e50-f4a9-44db-a2ef-3f1bc559e3db |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | methyl 2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate |
| SMILES (Canonical) | CC(C(=O)C=CC1=CC=CC=C1)C(=COC)C(=O)OC |
| SMILES (Isomeric) | CC(C(=O)C=CC1=CC=CC=C1)C(=COC)C(=O)OC |
| InChI | InChI=1S/C16H18O4/c1-12(14(11-19-2)16(18)20-3)15(17)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3 |
| InChI Key | PUMAFCMPTDKDTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O4 |
| Molecular Weight | 274.31 g/mol |
| Exact Mass | 274.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.8731 | 87.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9309 | 93.09% |
| OATP1B3 inhibitior | + | 0.9596 | 95.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5740 | 57.40% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8894 | 88.94% |
| CYP3A4 substrate | - | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.8102 | 81.02% |
| CYP2C9 inhibition | - | 0.8999 | 89.99% |
| CYP2C19 inhibition | - | 0.8357 | 83.57% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.8170 | 81.70% |
| CYP2C8 inhibition | - | 0.6871 | 68.71% |
| CYP inhibitory promiscuity | - | 0.5436 | 54.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5289 | 52.89% |
| Carcinogenicity (trinary) | Non-required | 0.6818 | 68.18% |
| Eye corrosion | - | 0.8808 | 88.08% |
| Eye irritation | - | 0.5128 | 51.28% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9961 | 99.61% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8095 | 80.95% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | + | 0.5705 | 57.05% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4805 | 48.05% |
| Acute Oral Toxicity (c) | III | 0.4463 | 44.63% |
| Estrogen receptor binding | + | 0.8520 | 85.20% |
| Androgen receptor binding | - | 0.5069 | 50.69% |
| Thyroid receptor binding | - | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | - | 0.7948 | 79.48% |
| Aromatase binding | - | 0.5423 | 54.23% |
| PPAR gamma | - | 0.7112 | 71.12% |
| Honey bee toxicity | - | 0.8670 | 86.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.02% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.97% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.38% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.72% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.36% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.35% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.18% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.03% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.28% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78412077 |
| LOTUS | LTS0156876 |
| wikiData | Q104195443 |