4-(4-Buta-2,3-dienyloxy-benzyloxy)-benzoic acid methyl ester
| Internal ID | 9b5b8e6b-49a8-436f-a6c0-932532d9ec61 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | |
| SMILES (Canonical) | COC(=O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)OCC=C=C |
| SMILES (Isomeric) | COC(=O)C1=CC=C(C=C1)OCC2=CC=C(C=C2)OCC=C=C |
| InChI | InChI=1S/C19H18O4/c1-3-4-13-22-17-9-5-15(6-10-17)14-23-18-11-7-16(8-12-18)19(20)21-2/h4-12H,1,13-14H2,2H3 |
| InChI Key | BRQTXOVGPVJXEP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H18O4 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 4-(4-buta-2,3-dienyloxy-benzyloxy)-benzoic acid methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.5741 | 57.41% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8801 | 88.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9185 | 91.85% |
| OATP1B3 inhibitior | + | 0.9674 | 96.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6725 | 67.25% |
| P-glycoprotein inhibitior | - | 0.5273 | 52.73% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | + | 0.5252 | 52.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7926 | 79.26% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5783 | 57.83% |
| CYP2C19 inhibition | + | 0.6920 | 69.20% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | + | 0.7209 | 72.09% |
| CYP2C8 inhibition | + | 0.8277 | 82.77% |
| CYP inhibitory promiscuity | + | 0.7736 | 77.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6311 | 63.11% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9484 | 94.84% |
| Eye irritation | - | 0.5683 | 56.83% |
| Skin irritation | - | 0.8539 | 85.39% |
| Skin corrosion | - | 0.9880 | 98.80% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8523 | 85.23% |
| Micronuclear | - | 0.5093 | 50.93% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7097 | 70.97% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6289 | 62.89% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | + | 0.9228 | 92.28% |
| Androgen receptor binding | + | 0.8255 | 82.55% |
| Thyroid receptor binding | + | 0.6291 | 62.91% |
| Glucocorticoid receptor binding | + | 0.6536 | 65.36% |
| Aromatase binding | + | 0.7634 | 76.34% |
| PPAR gamma | + | 0.8218 | 82.18% |
| Honey bee toxicity | - | 0.8883 | 88.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.40% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 97.18% | 90.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.83% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.20% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.46% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.14% | 90.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.49% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.33% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.44% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.87% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.42% | 98.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.23% | 94.42% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.33% | 94.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.55% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 82.90% | 89.76% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.32% | 89.34% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.73% | 93.81% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44426065 |
| LOTUS | LTS0159045 |
| wikiData | Q77280098 |