3-(5-Formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid
| Internal ID | 32f09b19-8cc0-4e1b-b403-f9ffe0ce14e5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O6/c1-20-12-5-3-10(15(18)19)7-14(12)21-13-6-9(8-16)2-4-11(13)17/h2-8,17H,1H3,(H,18,19) |
| InChI Key | ZULGBROEAWAPKY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H12O6 |
| Molecular Weight | 288.25 g/mol |
| Exact Mass | 288.06338810 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| AKOS040739436 |
| NCGC00380803-01!3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | + | 0.6323 | 63.23% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9044 | 90.44% |
| OATP2B1 inhibitior | - | 0.5801 | 58.01% |
| OATP1B1 inhibitior | + | 0.9399 | 93.99% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5862 | 58.62% |
| P-glycoprotein inhibitior | - | 0.8799 | 87.99% |
| P-glycoprotein substrate | - | 0.9225 | 92.25% |
| CYP3A4 substrate | - | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8482 | 84.82% |
| CYP3A4 inhibition | - | 0.9622 | 96.22% |
| CYP2C9 inhibition | + | 0.5441 | 54.41% |
| CYP2C19 inhibition | - | 0.7409 | 74.09% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.5685 | 56.85% |
| CYP2C8 inhibition | + | 0.7841 | 78.41% |
| CYP inhibitory promiscuity | - | 0.8311 | 83.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6945 | 69.45% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | + | 0.8966 | 89.66% |
| Skin irritation | - | 0.6532 | 65.32% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8208 | 82.08% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5344 | 53.44% |
| skin sensitisation | - | 0.9457 | 94.57% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4925 | 49.25% |
| Acute Oral Toxicity (c) | III | 0.5578 | 55.78% |
| Estrogen receptor binding | + | 0.7088 | 70.88% |
| Androgen receptor binding | - | 0.5940 | 59.40% |
| Thyroid receptor binding | - | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.5414 | 54.14% |
| Aromatase binding | - | 0.4832 | 48.32% |
| PPAR gamma | - | 0.5896 | 58.96% |
| Honey bee toxicity | - | 0.9438 | 94.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9840 | 98.40% |
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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 99.02% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.82% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.30% | 98.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.16% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.14% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.20% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.00% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.68% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.55% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.61% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.37% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.52% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13888498 |
| LOTUS | LTS0062954 |
| wikiData | Q105383778 |