3-[4-(Hydroxymethyl)phenoxy]-4-methoxybenzoic acid
| Internal ID | 3dc97819-5167-4b42-9845-93f5e1adb8de |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 3-[4-(hydroxymethyl)phenoxy]-4-methoxybenzoic acid |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C(=O)O)OC2=CC=C(C=C2)CO |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C(=O)O)OC2=CC=C(C=C2)CO |
| InChI | InChI=1S/C15H14O5/c1-19-13-7-4-11(15(17)18)8-14(13)20-12-5-2-10(9-16)3-6-12/h2-8,16H,9H2,1H3,(H,17,18) |
| InChI Key | XCNSFCGOSWCNJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O5 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[4-(Hydroxymethyl)phenoxy]-4-methoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-hydroxymethylphenoxy-4-methoxybenzoic-acid.jpg "2D Structure of 3-[4-(Hydroxymethyl)phenoxy]-4-methoxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | + | 0.5359 | 53.59% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9020 | 90.20% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9471 | 94.71% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7284 | 72.84% |
| P-glycoprotein inhibitior | - | 0.8811 | 88.11% |
| P-glycoprotein substrate | - | 0.9147 | 91.47% |
| CYP3A4 substrate | - | 0.5809 | 58.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | + | 0.5630 | 56.30% |
| CYP2C19 inhibition | - | 0.7075 | 70.75% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.6988 | 69.88% |
| CYP2C8 inhibition | + | 0.7931 | 79.31% |
| CYP inhibitory promiscuity | - | 0.5148 | 51.48% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7260 | 72.60% |
| Carcinogenicity (trinary) | Non-required | 0.7316 | 73.16% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | + | 0.7330 | 73.30% |
| Skin irritation | - | 0.7224 | 72.24% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | - | 0.8423 | 84.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6956 | 69.56% |
| Micronuclear | - | 0.5167 | 51.67% |
| Hepatotoxicity | - | 0.6156 | 61.56% |
| skin sensitisation | - | 0.8831 | 88.31% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.6898 | 68.98% |
| Estrogen receptor binding | + | 0.9285 | 92.85% |
| Androgen receptor binding | - | 0.5053 | 50.53% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | + | 0.9630 | 96.30% |
| PPAR gamma | + | 0.5907 | 59.07% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9466 | 94.66% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.89% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.84% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.75% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.11% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.25% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.79% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.59% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.72% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.52% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.11% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.19% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.05% | 93.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.88% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.92% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.36% | 98.95% |
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 | 44471019 |
| LOTUS | LTS0160990 |
| wikiData | Q105325278 |