2-Hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methyl-phenoxy]-3-(3-methylbut-2-enyl)benzoic acid
| Internal ID | 13c37be6-32fb-4a6b-a274-14e101989dd3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methylbut-2-enyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O6/c1-11(2)4-5-13-6-7-16(17(18(13)23)20(24)25)26-19-14(10-21)8-12(3)9-15(19)22/h4,6-9,21-23H,5,10H2,1-3H3,(H,24,25) |
| InChI Key | CQCKOPHUTBMXHC-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| MEGxm0_000261 |
| ACon0_000346 |
| ACon1_000493 |
| NCGC00169025-02 |
| 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methyl-phenoxy]-3-(3-methylbut-2-enyl)benzoic acid |
| NCGC00169025-02_C20H22O6_Benzoic acid, 2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-(3-methyl-2-buten-1-yl)- |
![2D Structure of 2-Hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methyl-phenoxy]-3-(3-methylbut-2-enyl)benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/2-hydroxy-6-2-hydroxy-6-hydroxymethyl-4-methyl-phenoxy-3-3-methylbut-2-enylbenzoic-acid.jpg "2D Structure of 2-Hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methyl-phenoxy]-3-(3-methylbut-2-enyl)benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | - | 0.6331 | 63.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7863 | 78.63% |
| OATP2B1 inhibitior | + | 0.5784 | 57.84% |
| OATP1B1 inhibitior | + | 0.8973 | 89.73% |
| OATP1B3 inhibitior | + | 0.9031 | 90.31% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7840 | 78.40% |
| P-glycoprotein inhibitior | - | 0.6493 | 64.93% |
| P-glycoprotein substrate | - | 0.8852 | 88.52% |
| CYP3A4 substrate | + | 0.5318 | 53.18% |
| CYP2C9 substrate | - | 0.8048 | 80.48% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.7683 | 76.83% |
| CYP2C9 inhibition | + | 0.7194 | 71.94% |
| CYP2C19 inhibition | + | 0.6160 | 61.60% |
| CYP2D6 inhibition | - | 0.7001 | 70.01% |
| CYP1A2 inhibition | + | 0.7963 | 79.63% |
| CYP2C8 inhibition | + | 0.4760 | 47.60% |
| CYP inhibitory promiscuity | + | 0.7563 | 75.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8650 | 86.50% |
| Carcinogenicity (trinary) | Non-required | 0.7700 | 77.00% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | + | 0.5617 | 56.17% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4296 | 42.96% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6050 | 60.50% |
| skin sensitisation | - | 0.6506 | 65.06% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4872 | 48.72% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | + | 0.9133 | 91.33% |
| Androgen receptor binding | + | 0.7610 | 76.10% |
| Thyroid receptor binding | + | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | + | 0.7763 | 77.63% |
| Aromatase binding | + | 0.5795 | 57.95% |
| PPAR gamma | + | 0.8882 | 88.82% |
| Honey bee toxicity | - | 0.8884 | 88.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.95% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.51% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.22% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.92% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.49% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.28% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.67% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.54% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.10% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.88% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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