Methyl 2-(2-formyl-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
| Internal ID | 9c4d8242-8705-4bf9-b7e2-dce67549995d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 2-(2-formyl-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O7/c1-9-4-13(20)12(8-18)14(5-9)24-16-11(17(21)23-3)6-10(19)7-15(16)22-2/h4-8,19-20H,1-3H3 |
| InChI Key | LFKCPOYVSQMXQL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | + | 0.8749 | 87.49% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8704 | 87.04% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | - | 0.4404 | 44.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein inhibitior | - | 0.5995 | 59.95% |
| P-glycoprotein substrate | - | 0.8602 | 86.02% |
| CYP3A4 substrate | + | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.9359 | 93.59% |
| CYP2C9 inhibition | - | 0.8946 | 89.46% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6426 | 64.26% |
| CYP2C8 inhibition | + | 0.7240 | 72.40% |
| CYP inhibitory promiscuity | - | 0.8360 | 83.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | + | 0.7649 | 76.49% |
| Skin irritation | - | 0.8204 | 82.04% |
| Skin corrosion | - | 0.9699 | 96.99% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5171 | 51.71% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5742 | 57.42% |
| skin sensitisation | - | 0.9537 | 95.37% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7792 | 77.92% |
| Acute Oral Toxicity (c) | II | 0.5681 | 56.81% |
| Estrogen receptor binding | + | 0.8676 | 86.76% |
| Androgen receptor binding | - | 0.4833 | 48.33% |
| Thyroid receptor binding | + | 0.5357 | 53.57% |
| Glucocorticoid receptor binding | + | 0.7229 | 72.29% |
| Aromatase binding | - | 0.4916 | 49.16% |
| PPAR gamma | + | 0.6823 | 68.23% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.85% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.71% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.24% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.65% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.10% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.59% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 85.52% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.47% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.20% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.01% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.38% | 96.95% |
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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| There are no matching plants. |
| PubChem | 139586586 |
| LOTUS | LTS0248921 |
| wikiData | Q77509844 |