Butyl 2,4-dihydroxy-6-methylbenzoate
| Internal ID | ffe8a932-5432-44db-8ec1-a0cf96ee5998 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | butyl 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-3-4-5-16-12(15)11-8(2)6-9(13)7-10(11)14/h6-7,13-14H,3-5H2,1-2H3 |
| InChI Key | LOBYWCBIQXKGTC-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| RefChem:122201 |
| Butyl 2,4-dihydroxy-6-methylbenzoic acid |
| n-butyl orsellinate |
| orb1991657 |
| CHEBI:218624 |
| AKOS040735089 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | + | 0.8927 | 89.27% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.9118 | 91.18% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | - | 0.5137 | 51.37% |
| CYP2C9 substrate | - | 0.6121 | 61.21% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | - | 0.7268 | 72.68% |
| CYP2C9 inhibition | - | 0.5920 | 59.20% |
| CYP2C19 inhibition | + | 0.5924 | 59.24% |
| CYP2D6 inhibition | - | 0.8518 | 85.18% |
| CYP1A2 inhibition | + | 0.7506 | 75.06% |
| CYP2C8 inhibition | + | 0.5736 | 57.36% |
| CYP inhibitory promiscuity | - | 0.7315 | 73.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7733 | 77.33% |
| Carcinogenicity (trinary) | Non-required | 0.7570 | 75.70% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | + | 0.9733 | 97.33% |
| Skin irritation | - | 0.7324 | 73.24% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4758 | 47.58% |
| Micronuclear | - | 0.8626 | 86.26% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5947 | 59.47% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4653 | 46.53% |
| Acute Oral Toxicity (c) | III | 0.7876 | 78.76% |
| Estrogen receptor binding | + | 0.8981 | 89.81% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | - | 0.4883 | 48.83% |
| Aromatase binding | - | 0.5770 | 57.70% |
| PPAR gamma | + | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.9856 | 98.56% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.88% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.65% | 96.12% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.72% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.63% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.51% | 97.21% |
| CHEMBL3194 | P02766 | Transthyretin | 83.00% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.36% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25131104 |
| LOTUS | LTS0269414 |
| wikiData | Q77502002 |