Benzoic acid, 3-methoxy-5-methyl-4-(1-oxo-2-butenyl)-
| Internal ID | 41d42a68-d272-4f0c-aa87-ccd4e531989a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | 4-[(E)-but-2-enoyl]-3-methoxy-5-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O4/c1-4-5-10(14)12-8(2)6-9(13(15)16)7-11(12)17-3/h4-7H,1-3H3,(H,15,16)/b5-4+ |
| InChI Key | OVZSCDODFBUOPL-SNAWJCMRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H14O4 |
| Molecular Weight | 234.25 g/mol |
| Exact Mass | 234.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Benzoic acid, 3-methoxy-5-methyl-4-(1-oxo-2-butenyl)- |
| 79214-49-6 |
| W0H0AYP1Q1 |
| UNII-W0H0AYP1Q1 |
| Pyrenochaetic acid A_120094 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.5847 | 58.47% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8799 | 87.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7472 | 74.72% |
| P-glycoprotein inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein substrate | - | 0.9102 | 91.02% |
| CYP3A4 substrate | - | 0.6280 | 62.80% |
| CYP2C9 substrate | + | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.8563 | 85.63% |
| CYP2C9 inhibition | - | 0.9718 | 97.18% |
| CYP2C19 inhibition | - | 0.9469 | 94.69% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8750 | 87.50% |
| CYP2C8 inhibition | + | 0.5218 | 52.18% |
| CYP inhibitory promiscuity | - | 0.8969 | 89.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6476 | 64.76% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.8641 | 86.41% |
| Eye irritation | + | 0.9427 | 94.27% |
| Skin irritation | - | 0.6276 | 62.76% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6855 | 68.55% |
| Micronuclear | + | 0.6007 | 60.07% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7281 | 72.81% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5602 | 56.02% |
| Acute Oral Toxicity (c) | II | 0.7088 | 70.88% |
| Estrogen receptor binding | + | 0.6250 | 62.50% |
| Androgen receptor binding | - | 0.7810 | 78.10% |
| Thyroid receptor binding | - | 0.6969 | 69.69% |
| Glucocorticoid receptor binding | - | 0.6779 | 67.79% |
| Aromatase binding | - | 0.5707 | 57.07% |
| PPAR gamma | - | 0.6837 | 68.37% |
| Honey bee toxicity | - | 0.9488 | 94.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 | 93.83% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.20% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.95% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.08% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.84% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.02% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.82% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.55% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.41% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6440630 |
| LOTUS | LTS0075252 |
| wikiData | Q105201764 |