6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid
| Internal ID | 1998e1f9-670a-49c2-8642-20ba6bf9c383 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-12(2)8-18(27-4)15-6-7-17(19(22(25)26)21(15)28-5)29-20-14(11-23)9-13(3)10-16(20)24/h6-7,9-10,12,18,23-24H,8,11H2,1-5H3,(H,25,26)/t18-/m0/s1 |
| InChI Key | FWUCJPCZVONVMT-SFHVURJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/9027f910-2499-11ee-9997-ad89bcd72a67.jpg "2D Structure of 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(1S)-1-methoxy-3-methylbutyl]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9638 | 96.38% |
| Caco-2 | + | 0.5797 | 57.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8720 | 87.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.8494 | 84.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8406 | 84.06% |
| P-glycoprotein inhibitior | - | 0.4358 | 43.58% |
| P-glycoprotein substrate | - | 0.6793 | 67.93% |
| CYP3A4 substrate | + | 0.5570 | 55.70% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.7479 | 74.79% |
| CYP2C9 inhibition | - | 0.5146 | 51.46% |
| CYP2C19 inhibition | - | 0.6297 | 62.97% |
| CYP2D6 inhibition | - | 0.8238 | 82.38% |
| CYP1A2 inhibition | + | 0.6692 | 66.92% |
| CYP2C8 inhibition | + | 0.4609 | 46.09% |
| CYP inhibitory promiscuity | - | 0.6831 | 68.31% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.6968 | 69.68% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8105 | 81.05% |
| Skin irritation | - | 0.8652 | 86.52% |
| Skin corrosion | - | 0.9807 | 98.07% |
| Ames mutagenesis | - | 0.6223 | 62.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5667 | 56.67% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5083 | 50.83% |
| skin sensitisation | - | 0.8070 | 80.70% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7106 | 71.06% |
| Acute Oral Toxicity (c) | III | 0.6934 | 69.34% |
| Estrogen receptor binding | + | 0.8447 | 84.47% |
| Androgen receptor binding | + | 0.6447 | 64.47% |
| Thyroid receptor binding | + | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | + | 0.8479 | 84.79% |
| Aromatase binding | + | 0.6153 | 61.53% |
| PPAR gamma | + | 0.7950 | 79.50% |
| Honey bee toxicity | - | 0.8880 | 88.80% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7274 | 72.74% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.90% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.26% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.04% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.82% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.74% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.03% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.92% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.66% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.33% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 84.57% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.52% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.05% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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