2,3,4,5-Tetramethoxybenzoyl chloride
| Internal ID | b4f1f42e-56ef-46ef-a2e1-ae4f0deec41e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives |
| IUPAC Name | 2,3,4,5-tetramethoxybenzoyl chloride |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)C(=O)Cl)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)C(=O)Cl)OC)OC)OC |
| InChI | InChI=1S/C11H13ClO5/c1-14-7-5-6(11(12)13)8(15-2)10(17-4)9(7)16-3/h5H,1-4H3 |
| InChI Key | IVMDBXGELGZZFZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H13ClO5 |
| Molecular Weight | 260.67 g/mol |
| Exact Mass | 260.0451512 g/mol |
| Topological Polar Surface Area (TPSA) | 54.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL376803 |
| SCHEMBL15233646 |
| 2,3,4,5-tetramethoxybenzoylchloride |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8925 | 89.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8388 | 83.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9478 | 94.78% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7499 | 74.99% |
| P-glycoprotein inhibitior | - | 0.9116 | 91.16% |
| P-glycoprotein substrate | - | 0.9596 | 95.96% |
| CYP3A4 substrate | - | 0.6141 | 61.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7925 | 79.25% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.9706 | 97.06% |
| CYP2C19 inhibition | + | 0.7053 | 70.53% |
| CYP2D6 inhibition | - | 0.9449 | 94.49% |
| CYP1A2 inhibition | + | 0.6771 | 67.71% |
| CYP2C8 inhibition | - | 0.7749 | 77.49% |
| CYP inhibitory promiscuity | - | 0.5652 | 56.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6615 | 66.15% |
| Carcinogenicity (trinary) | Non-required | 0.5996 | 59.96% |
| Eye corrosion | + | 0.5575 | 55.75% |
| Eye irritation | + | 0.8617 | 86.17% |
| Skin irritation | - | 0.5904 | 59.04% |
| Skin corrosion | + | 0.5174 | 51.74% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5388 | 53.88% |
| Micronuclear | + | 0.5049 | 50.49% |
| Hepatotoxicity | + | 0.5848 | 58.48% |
| skin sensitisation | - | 0.7316 | 73.16% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6191 | 61.91% |
| Acute Oral Toxicity (c) | III | 0.6569 | 65.69% |
| Estrogen receptor binding | + | 0.6044 | 60.44% |
| Androgen receptor binding | - | 0.7216 | 72.16% |
| Thyroid receptor binding | - | 0.4921 | 49.21% |
| Glucocorticoid receptor binding | - | 0.5887 | 58.87% |
| Aromatase binding | - | 0.6100 | 61.00% |
| PPAR gamma | - | 0.5632 | 56.32% |
| Honey bee toxicity | - | 0.8887 | 88.87% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6404 | 64.04% |
| Fish aquatic toxicity | + | 0.9492 | 94.92% |
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 | 95.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.48% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.78% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.20% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.86% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.55% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.34% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.42% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44424387 |
| LOTUS | LTS0126614 |
| wikiData | Q77495304 |