6-[2-(Acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoic acid
| Internal ID | 310a7d8d-b2af-44c7-a00b-fe80c7ec5b2a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-[2-(acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C(CC(C)C)OC)OC)C(=O)O)COC(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C(CC(C)C)OC)OC)C(=O)O)COC(=O)C |
| InChI | InChI=1S/C24H30O8/c1-13(2)9-20(29-5)17-7-8-19(21(24(27)28)23(17)30-6)32-22-16(12-31-15(4)25)10-14(3)11-18(22)26/h7-8,10-11,13,20,26H,9,12H2,1-6H3,(H,27,28) |
| InChI Key | KHTVQHHROPEJOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-[2-(Acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-acetyloxymethyl-6-hydroxy-4-methylphenoxy-2-methoxy-3-1-methoxy-3-methylbutylbenzoic-acid.jpg "2D Structure of 6-[2-(Acetyloxymethyl)-6-hydroxy-4-methylphenoxy]-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9525 | 95.25% |
| Caco-2 | + | 0.5105 | 51.05% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8901 | 89.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | - | 0.2244 | 22.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9184 | 91.84% |
| P-glycoprotein inhibitior | + | 0.7868 | 78.68% |
| P-glycoprotein substrate | - | 0.6386 | 63.86% |
| CYP3A4 substrate | + | 0.5773 | 57.73% |
| CYP2C9 substrate | + | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.8229 | 82.29% |
| CYP2C9 inhibition | + | 0.6228 | 62.28% |
| CYP2C19 inhibition | - | 0.6245 | 62.45% |
| CYP2D6 inhibition | - | 0.7724 | 77.24% |
| CYP1A2 inhibition | + | 0.7153 | 71.53% |
| CYP2C8 inhibition | + | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7743 | 77.43% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.8473 | 84.73% |
| Skin irritation | - | 0.9031 | 90.31% |
| Skin corrosion | - | 0.9800 | 98.00% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5871 | 58.71% |
| Micronuclear | - | 0.6826 | 68.26% |
| Hepatotoxicity | + | 0.5458 | 54.58% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6638 | 66.38% |
| Estrogen receptor binding | + | 0.8669 | 86.69% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8596 | 85.96% |
| Aromatase binding | + | 0.6619 | 66.19% |
| PPAR gamma | + | 0.7516 | 75.16% |
| Honey bee toxicity | - | 0.8332 | 83.32% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6574 | 65.74% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.17% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.01% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.23% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.38% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.84% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.18% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.19% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.74% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.23% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.68% | 90.20% |
| CHEMBL3194 | P02766 | Transthyretin | 85.53% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.43% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.64% | 90.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.46% | 90.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.06% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.88% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162910388 |
| LOTUS | LTS0187113 |
| wikiData | Q105141329 |