Benzoic acid 1-hexenyl ester
| Internal ID | 96a23c79-2f85-45ba-9539-14a1524d1753 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(E)-hex-1-enyl] benzoate |
| SMILES (Canonical) | CCCCC=COC(=O)C1=CC=CC=C1 |
| SMILES (Isomeric) | CCCC/C=C/OC(=O)C1=CC=CC=C1 |
| InChI | InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-11H,2-4H2,1H3/b11-8+ |
| InChI Key | ALTSDDHTSDGUCM-DHZHZOJOSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H16O2 |
| Molecular Weight | 204.26 g/mol |
| Exact Mass | 204.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| SCHEMBL7934395 |
| ALTSDDHTSDGUCM-DHZHZOJOSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9370 | 93.70% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.7578 | 75.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7588 | 75.88% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8490 | 84.90% |
| P-glycoprotein inhibitior | - | 0.9601 | 96.01% |
| P-glycoprotein substrate | - | 0.8956 | 89.56% |
| CYP3A4 substrate | - | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8200 | 82.00% |
| CYP3A4 inhibition | - | 0.9523 | 95.23% |
| CYP2C9 inhibition | - | 0.8633 | 86.33% |
| CYP2C19 inhibition | - | 0.6323 | 63.23% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | + | 0.7068 | 70.68% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6184 | 61.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6031 | 60.31% |
| Carcinogenicity (trinary) | Non-required | 0.5731 | 57.31% |
| Eye corrosion | + | 0.6456 | 64.56% |
| Eye irritation | + | 0.9764 | 97.64% |
| Skin irritation | + | 0.8682 | 86.82% |
| Skin corrosion | - | 0.8438 | 84.38% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3886 | 38.86% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.9324 | 93.24% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7812 | 78.12% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.8724 | 87.24% |
| Estrogen receptor binding | + | 0.6050 | 60.50% |
| Androgen receptor binding | - | 0.7754 | 77.54% |
| Thyroid receptor binding | - | 0.6113 | 61.13% |
| Glucocorticoid receptor binding | - | 0.8557 | 85.57% |
| Aromatase binding | + | 0.5685 | 56.85% |
| PPAR gamma | - | 0.6046 | 60.46% |
| Honey bee toxicity | - | 0.9930 | 99.30% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.87% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.50% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.07% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.97% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.89% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.08% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.80% | 97.00% |
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