Benzyl 2,6-dimethoxybenzoate
| Internal ID | 8328e097-d535-4e1c-89ef-c159039943d4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | benzyl 2,6-dimethoxybenzoate |
| SMILES (Canonical) | COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2 |
| SMILES (Isomeric) | COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2 |
| InChI | InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3 |
| InChI Key | PKIYLOACOOWBCU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H16O4 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 34328-54-6 |
| Benzyl 2,6-methoxybenzoate |
| NSC644650 |
| CHEMBL491794 |
| DTXSID00327305 |
| AKOS002351529 |
| 2,6-Dimethoxybenzoic acid benzyl ester |
| NSC-644650 |
| NCI60_015130 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.9242 | 92.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9243 | 92.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9523 | 95.23% |
| OATP1B3 inhibitior | + | 0.9736 | 97.36% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4584 | 45.84% |
| P-glycoprotein inhibitior | - | 0.5984 | 59.84% |
| P-glycoprotein substrate | - | 0.9209 | 92.09% |
| CYP3A4 substrate | - | 0.5592 | 55.92% |
| CYP2C9 substrate | - | 0.7920 | 79.20% |
| CYP2D6 substrate | - | 0.7968 | 79.68% |
| CYP3A4 inhibition | - | 0.7724 | 77.24% |
| CYP2C9 inhibition | - | 0.5293 | 52.93% |
| CYP2C19 inhibition | + | 0.8409 | 84.09% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | + | 0.9118 | 91.18% |
| CYP2C8 inhibition | + | 0.5295 | 52.95% |
| CYP inhibitory promiscuity | + | 0.8325 | 83.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7192 | 71.92% |
| Carcinogenicity (trinary) | Non-required | 0.7002 | 70.02% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | + | 0.6993 | 69.93% |
| Skin irritation | - | 0.8317 | 83.17% |
| Skin corrosion | - | 0.9940 | 99.40% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6591 | 65.91% |
| Micronuclear | + | 0.5340 | 53.40% |
| Hepatotoxicity | + | 0.5714 | 57.14% |
| skin sensitisation | - | 0.9180 | 91.80% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5578 | 55.78% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | + | 0.5547 | 55.47% |
| Androgen receptor binding | + | 0.6018 | 60.18% |
| Thyroid receptor binding | - | 0.5608 | 56.08% |
| Glucocorticoid receptor binding | - | 0.7392 | 73.92% |
| Aromatase binding | + | 0.5299 | 52.99% |
| PPAR gamma | - | 0.7436 | 74.36% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6055 | 60.55% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.77% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.26% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.76% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.92% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.28% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.39% | 96.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.18% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 370912 |
| NPASS | NPC264428 |
| ChEMBL | CHEMBL491794 |
| LOTUS | LTS0051574 |
| wikiData | Q82088955 |