4-[3-(3-Chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid
| Internal ID | 7014acd1-534b-4d7c-841f-38f0f5914693 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 4-[3-(3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19ClO7/c1-11(21(26)27)7-8-29-16-6-4-5-13(14(16)10-23)19(25)17-15(24)9-12(2)18(22)20(17)28-3/h4-11,24H,1-3H3,(H,26,27) |
| InChI Key | GAZYEUATOWFTEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19ClO7 |
| Molecular Weight | 418.80 g/mol |
| Exact Mass | 418.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-[3-(3-Chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-3-3-chloro-6-hydroxy-2-methoxy-4-methylbenzoyl-2-formylphenoxy-2-methylbut-3-enoic-acid.jpg "2D Structure of 4-[3-(3-Chloro-6-hydroxy-2-methoxy-4-methylbenzoyl)-2-formylphenoxy]-2-methylbut-3-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.5076 | 50.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8768 | 87.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | - | 0.2254 | 22.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9410 | 94.10% |
| P-glycoprotein inhibitior | + | 0.6184 | 61.84% |
| P-glycoprotein substrate | - | 0.6985 | 69.85% |
| CYP3A4 substrate | + | 0.6089 | 60.89% |
| CYP2C9 substrate | - | 0.6237 | 62.37% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.8496 | 84.96% |
| CYP2C9 inhibition | - | 0.6394 | 63.94% |
| CYP2C19 inhibition | - | 0.6150 | 61.50% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6714 | 67.14% |
| CYP inhibitory promiscuity | - | 0.5928 | 59.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5891 | 58.91% |
| Carcinogenicity (trinary) | Danger | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7237 | 72.37% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5690 | 56.90% |
| Micronuclear | + | 0.6474 | 64.74% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8653 | 86.53% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7680 | 76.80% |
| Acute Oral Toxicity (c) | III | 0.5184 | 51.84% |
| Estrogen receptor binding | + | 0.8670 | 86.70% |
| Androgen receptor binding | + | 0.6608 | 66.08% |
| Thyroid receptor binding | - | 0.4878 | 48.78% |
| Glucocorticoid receptor binding | + | 0.7240 | 72.40% |
| Aromatase binding | - | 0.5455 | 54.55% |
| PPAR gamma | + | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.8697 | 86.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6827 | 68.27% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.24% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 95.78% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.54% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.55% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.63% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.06% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.38% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.14% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.45% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 85.48% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.52% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.04% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.94% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.56% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049307 |
| LOTUS | LTS0084721 |
| wikiData | Q104166969 |