[2-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl] 2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate
| Internal ID | 54490cfc-14d5-4937-9cf9-948fc661a526 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [2-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl] 2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25ClO5/c1-7-11(3)15-10-16(25)13(5)9-17(15)29-23(28)19-18(12(4)8-2)20(24)22(27)14(6)21(19)26/h7-10,25-27H,1-6H3/b11-7+,12-8+ |
| InChI Key | DXWSHJGSYUURRC-MKICQXMISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H25ClO5 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1390516 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [2-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl] 2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f6f6a1e0-8357-11ee-8c06-0daf7e0407bd.jpg "2D Structure of [2-[(E)-but-2-en-2-yl]-4-hydroxy-5-methylphenyl] 2-[(E)-but-2-en-2-yl]-3-chloro-4,6-dihydroxy-5-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | + | 0.6861 | 68.61% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8637 | 86.37% |
| OATP2B1 inhibitior | - | 0.5711 | 57.11% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.8669 | 86.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8781 | 87.81% |
| P-glycoprotein inhibitior | - | 0.6063 | 60.63% |
| P-glycoprotein substrate | - | 0.8444 | 84.44% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8785 | 87.85% |
| CYP3A4 inhibition | - | 0.7758 | 77.58% |
| CYP2C9 inhibition | + | 0.6965 | 69.65% |
| CYP2C19 inhibition | + | 0.7139 | 71.39% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | + | 0.6202 | 62.02% |
| CYP2C8 inhibition | + | 0.6437 | 64.37% |
| CYP inhibitory promiscuity | + | 0.8447 | 84.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6660 | 66.60% |
| Carcinogenicity (trinary) | Danger | 0.4986 | 49.86% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.6476 | 64.76% |
| Skin irritation | - | 0.6878 | 68.78% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7278 | 72.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4079 | 40.79% |
| Micronuclear | + | 0.6348 | 63.48% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5481 | 54.81% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7074 | 70.74% |
| Acute Oral Toxicity (c) | III | 0.5428 | 54.28% |
| Estrogen receptor binding | + | 0.9179 | 91.79% |
| Androgen receptor binding | + | 0.6668 | 66.68% |
| Thyroid receptor binding | + | 0.7430 | 74.30% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | + | 0.6316 | 63.16% |
| PPAR gamma | + | 0.8277 | 82.77% |
| Honey bee toxicity | - | 0.7400 | 74.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6034 | 60.34% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.94% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.18% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.83% | 91.49% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.74% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.40% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.39% | 95.50% |
| CHEMBL3194 | P02766 | Transthyretin | 91.01% | 90.71% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 90.01% | 91.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.04% | 83.57% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.55% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.18% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.61% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.76% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.28% | 94.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.70% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.58% | 93.65% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.50% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.29% | 98.75% |
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 | 5317856 |
| LOTUS | LTS0016938 |
| wikiData | Q105104624 |