(8-hydroxy-7-methyl-6-oxo-3-propyl-8,8a-dihydro-1H-isochromen-7-yl) 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
| Internal ID | 07c206b8-45fc-4b8a-9bfe-e1b1112bef4e |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (8-hydroxy-7-methyl-6-oxo-3-propyl-8,8a-dihydro-1H-isochromen-7-yl) 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24Cl2O7/c1-5-6-12-7-11-8-14(25)22(3,20(27)13(11)9-30-12)31-21(28)15-10(2)16(23)18(26)17(24)19(15)29-4/h7-8,13,20,26-27H,5-6,9H2,1-4H3 |
| InChI Key | NGPVAYRDUVAHGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24Cl2O7 |
| Molecular Weight | 471.30 g/mol |
| Exact Mass | 470.0899085 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.5868 | 58.68% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8489 | 84.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7190 | 71.90% |
| OATP1B3 inhibitior | + | 0.7924 | 79.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8674 | 86.74% |
| P-glycoprotein inhibitior | + | 0.5812 | 58.12% |
| P-glycoprotein substrate | - | 0.5377 | 53.77% |
| CYP3A4 substrate | + | 0.7203 | 72.03% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.7756 | 77.56% |
| CYP2C9 inhibition | - | 0.6811 | 68.11% |
| CYP2C19 inhibition | - | 0.7124 | 71.24% |
| CYP2D6 inhibition | - | 0.8879 | 88.79% |
| CYP1A2 inhibition | - | 0.6513 | 65.13% |
| CYP2C8 inhibition | + | 0.6673 | 66.73% |
| CYP inhibitory promiscuity | - | 0.6898 | 68.98% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8810 | 88.10% |
| Carcinogenicity (trinary) | Non-required | 0.5743 | 57.43% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7359 | 73.59% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5852 | 58.52% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5295 | 52.95% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8367 | 83.67% |
| Acute Oral Toxicity (c) | III | 0.4228 | 42.28% |
| Estrogen receptor binding | + | 0.8463 | 84.63% |
| Androgen receptor binding | + | 0.6332 | 63.32% |
| Thyroid receptor binding | + | 0.6166 | 61.66% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | + | 0.5662 | 56.62% |
| PPAR gamma | + | 0.7745 | 77.45% |
| Honey bee toxicity | - | 0.8698 | 86.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.09% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.30% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.18% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.16% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.91% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.64% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.32% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.17% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.28% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.63% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.30% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.47% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 81.93% | 91.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.93% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.31% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
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 | 85227161 |
| LOTUS | LTS0155362 |
| wikiData | Q105179082 |