6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid
| Internal ID | fc56862e-a528-4dfb-bdb0-27d121f2cc2f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O7/c1-14(2)9-21(31-13-15(3)4)18-7-8-20(22(25(28)29)24(18)30-6)32-23-17(12-26)10-16(5)11-19(23)27/h7-8,10-12,14-15,21,27H,9,13H2,1-6H3,(H,28,29)/t21-/m1/s1 |
| InChI Key | RSHGBXXCFTYVDQ-OAQYLSRUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32O7 |
| Molecular Weight | 444.50 g/mol |
| Exact Mass | 444.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d3e2cc30-8659-11ee-a01c-fbe1c7d5fe25.jpg "2D Structure of 6-(2-formyl-6-hydroxy-4-methylphenoxy)-2-methoxy-3-[(1R)-3-methyl-1-(2-methylpropoxy)butyl]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.5269 | 52.69% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9323 | 93.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | - | 0.3013 | 30.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9158 | 91.58% |
| P-glycoprotein inhibitior | + | 0.7770 | 77.70% |
| P-glycoprotein substrate | - | 0.5978 | 59.78% |
| CYP3A4 substrate | + | 0.5911 | 59.11% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.7222 | 72.22% |
| CYP2C9 inhibition | + | 0.6452 | 64.52% |
| CYP2C19 inhibition | + | 0.5181 | 51.81% |
| CYP2D6 inhibition | - | 0.8008 | 80.08% |
| CYP1A2 inhibition | + | 0.6587 | 65.87% |
| CYP2C8 inhibition | + | 0.5145 | 51.45% |
| CYP inhibitory promiscuity | - | 0.8330 | 83.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7717 | 77.17% |
| Carcinogenicity (trinary) | Non-required | 0.6784 | 67.84% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8396 | 83.96% |
| Skin irritation | - | 0.9384 | 93.84% |
| Skin corrosion | - | 0.9843 | 98.43% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5606 | 56.06% |
| Micronuclear | - | 0.5726 | 57.26% |
| Hepatotoxicity | + | 0.5675 | 56.75% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7640 | 76.40% |
| Acute Oral Toxicity (c) | III | 0.6544 | 65.44% |
| Estrogen receptor binding | + | 0.8376 | 83.76% |
| Androgen receptor binding | + | 0.6572 | 65.72% |
| Thyroid receptor binding | + | 0.5429 | 54.29% |
| Glucocorticoid receptor binding | + | 0.8120 | 81.20% |
| Aromatase binding | - | 0.5183 | 51.83% |
| PPAR gamma | + | 0.7804 | 78.04% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.07% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 94.11% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.34% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.29% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.66% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.52% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.94% | 98.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.65% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.78% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.09% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.71% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.76% | 96.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.63% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.66% | 91.49% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.44% | 92.29% |
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 | 163033342 |
| LOTUS | LTS0221494 |
| wikiData | Q105244647 |