(8-acetyloxy-7-methyl-6-oxo-3-propyl-8,8a-dihydro-1H-isochromen-7-yl) 3,5-dichloro-2,4-dimethoxy-6-methylbenzoate
| Internal ID | 07c3c784-81f1-487f-8f35-460005574f42 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | (8-acetyloxy-7-methyl-6-oxo-3-propyl-8,8a-dihydro-1H-isochromen-7-yl) 3,5-dichloro-2,4-dimethoxy-6-methylbenzoate |
| SMILES (Canonical) | CCCC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C)(C)OC(=O)C3=C(C(=C(C(=C3OC)Cl)OC)Cl)C |
| SMILES (Isomeric) | CCCC1=CC2=CC(=O)C(C(C2CO1)OC(=O)C)(C)OC(=O)C3=C(C(=C(C(=C3OC)Cl)OC)Cl)C |
| InChI | InChI=1S/C25H28Cl2O8/c1-7-8-15-9-14-10-17(29)25(4,23(34-13(3)28)16(14)11-33-15)35-24(30)18-12(2)19(26)22(32-6)20(27)21(18)31-5/h9-10,16,23H,7-8,11H2,1-6H3 |
| InChI Key | GJJRTDHSSQUZNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28Cl2O8 |
| Molecular Weight | 527.40 g/mol |
| Exact Mass | 526.1161232 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.6100 | 61.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7886 | 78.86% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8095 | 80.95% |
| OATP1B3 inhibitior | + | 0.9019 | 90.19% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.8144 | 81.44% |
| P-glycoprotein substrate | - | 0.5216 | 52.16% |
| CYP3A4 substrate | + | 0.7107 | 71.07% |
| CYP2C9 substrate | - | 0.6182 | 61.82% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.6978 | 69.78% |
| CYP2C9 inhibition | - | 0.6415 | 64.15% |
| CYP2C19 inhibition | - | 0.5950 | 59.50% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | - | 0.6857 | 68.57% |
| CYP2C8 inhibition | + | 0.6449 | 64.49% |
| CYP inhibitory promiscuity | + | 0.5412 | 54.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8810 | 88.10% |
| Carcinogenicity (trinary) | Non-required | 0.5887 | 58.87% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9182 | 91.82% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4929 | 49.29% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5773 | 57.73% |
| Acute Oral Toxicity (c) | III | 0.4437 | 44.37% |
| Estrogen receptor binding | + | 0.8684 | 86.84% |
| Androgen receptor binding | + | 0.6386 | 63.86% |
| Thyroid receptor binding | + | 0.6272 | 62.72% |
| Glucocorticoid receptor binding | + | 0.8361 | 83.61% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.7692 | 76.92% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.36% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.18% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.20% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.46% | 94.73% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.84% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.25% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.62% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.62% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.83% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.22% | 97.09% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 83.87% | 91.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.15% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.61% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.28% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.70% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85123657 |
| LOTUS | LTS0155711 |
| wikiData | Q104167223 |