2-Hydroxy-6-(hydroxymethyl)-4-methylphenyl 2-hydroxy-3-(2-isopentenyl)benzoate
| Internal ID | c6cf4e06-d818-4b7b-a6d6-5c15a26ff950 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2-hydroxy-6-(hydroxymethyl)-4-methylphenyl] 2-hydroxy-3-(3-methylbut-2-enyl)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-12(2)7-8-14-5-4-6-16(18(14)23)20(24)25-19-15(11-21)9-13(3)10-17(19)22/h4-7,9-10,21-23H,8,11H2,1-3H3 |
| InChI Key | AUSCIPIKWIHZBB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.5484 | 54.84% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8537 | 85.37% |
| OATP2B1 inhibitior | + | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6499 | 64.99% |
| P-glycoprotein inhibitior | - | 0.5909 | 59.09% |
| P-glycoprotein substrate | - | 0.8649 | 86.49% |
| CYP3A4 substrate | + | 0.5364 | 53.64% |
| CYP2C9 substrate | - | 0.6148 | 61.48% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.7838 | 78.38% |
| CYP2C9 inhibition | + | 0.7091 | 70.91% |
| CYP2C19 inhibition | + | 0.6585 | 65.85% |
| CYP2D6 inhibition | - | 0.6966 | 69.66% |
| CYP1A2 inhibition | + | 0.8325 | 83.25% |
| CYP2C8 inhibition | - | 0.6557 | 65.57% |
| CYP inhibitory promiscuity | + | 0.7302 | 73.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8350 | 83.50% |
| Carcinogenicity (trinary) | Non-required | 0.7446 | 74.46% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | + | 0.5517 | 55.17% |
| Skin irritation | - | 0.8138 | 81.38% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5587 | 55.87% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6050 | 60.50% |
| skin sensitisation | - | 0.6559 | 65.59% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7900 | 79.00% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | + | 0.9169 | 91.69% |
| Androgen receptor binding | + | 0.6185 | 61.85% |
| Thyroid receptor binding | - | 0.4919 | 49.19% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | + | 0.6939 | 69.39% |
| PPAR gamma | + | 0.8581 | 85.81% |
| Honey bee toxicity | - | 0.8291 | 82.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.73% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.02% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.21% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.97% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.54% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.17% | 91.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.12% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.62% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.25% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.11% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.16% | 93.56% |
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 | 139587016 |
| LOTUS | LTS0211067 |
| wikiData | Q77519590 |