Benzoic acid, 4-(4-formyl-2-hydroxyphenoxy)-3-methoxy-
| Internal ID | ab448b59-291a-4c5a-9eb2-114fe75283f4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 4-(4-formyl-2-hydroxyphenoxy)-3-methoxybenzoic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)O)OC2=C(C=C(C=C2)C=O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)O)OC2=C(C=C(C=C2)C=O)O |
| InChI | InChI=1S/C15H12O6/c1-20-14-7-10(15(18)19)3-5-13(14)21-12-4-2-9(8-16)6-11(12)17/h2-8,17H,1H3,(H,18,19) |
| InChI Key | FXAPIKRPPXOWOW-UHFFFAOYSA-N |
| Popularity | 0 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 | 2.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| Benzoic acid, 4-(4-formyl-2-hydroxyphenoxy)-3-methoxy- |
| 3N80QP5T5G |
| 81827-48-7 |
| UNII-3N80QP5T5G |
| DTXSID10231409 |
| Q27257725 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | + | 0.7985 | 79.85% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9044 | 90.44% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5648 | 56.48% |
| P-glycoprotein inhibitior | - | 0.8978 | 89.78% |
| P-glycoprotein substrate | - | 0.9026 | 90.26% |
| CYP3A4 substrate | - | 0.5991 | 59.91% |
| 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 | + | 0.7739 | 77.39% |
| CYP inhibitory promiscuity | - | 0.8311 | 83.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6945 | 69.45% |
| Carcinogenicity (trinary) | Non-required | 0.6044 | 60.44% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | + | 0.8046 | 80.46% |
| 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 | - | 0.7831 | 78.31% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| 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 | + | 0.5116 | 51.16% |
| Acute Oral Toxicity (c) | III | 0.5578 | 55.78% |
| Estrogen receptor binding | + | 0.7048 | 70.48% |
| Androgen receptor binding | - | 0.6836 | 68.36% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | - | 0.4799 | 47.99% |
| Aromatase binding | + | 0.5271 | 52.71% |
| PPAR gamma | + | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.9454 | 94.54% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| 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 | 99.34% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.53% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.69% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.55% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.93% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.43% | 90.20% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.37% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.18% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.13% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.96% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.84% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.63% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 157998 |
| LOTUS | LTS0254533 |
| wikiData | Q27257725 |