(8-hydroxy-7-methyl-6-oxo-3-prop-1-enyl-8,8a-dihydro-1H-isochromen-7-yl) 3-chloro-4,6-dimethoxy-2-methylbenzoate
| Internal ID | 313caad9-db51-4e81-9e0f-ed163069526a |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (8-hydroxy-7-methyl-6-oxo-3-prop-1-enyl-8,8a-dihydro-1H-isochromen-7-yl) 3-chloro-4,6-dimethoxy-2-methylbenzoate |
| SMILES (Canonical) | CC=CC1=CC2=CC(=O)C(C(C2CO1)O)(C)OC(=O)C3=C(C(=C(C=C3OC)OC)Cl)C |
| SMILES (Isomeric) | CC=CC1=CC2=CC(=O)C(C(C2CO1)O)(C)OC(=O)C3=C(C(=C(C=C3OC)OC)Cl)C |
| InChI | InChI=1S/C23H25ClO7/c1-6-7-14-8-13-9-18(25)23(3,21(26)15(13)11-30-14)31-22(27)19-12(2)20(24)17(29-5)10-16(19)28-4/h6-10,15,21,26H,11H2,1-5H3 |
| InChI Key | YVTDTJGERJTOBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25ClO7 |
| Molecular Weight | 448.90 g/mol |
| Exact Mass | 448.1288808 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.5476 | 54.76% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7091 | 70.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7944 | 79.44% |
| OATP1B3 inhibitior | + | 0.8949 | 89.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | + | 0.7088 | 70.88% |
| P-glycoprotein substrate | - | 0.5428 | 54.28% |
| CYP3A4 substrate | + | 0.7041 | 70.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.7857 | 78.57% |
| CYP2C9 inhibition | - | 0.5323 | 53.23% |
| CYP2C19 inhibition | - | 0.5207 | 52.07% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | - | 0.5242 | 52.42% |
| CYP2C8 inhibition | + | 0.6577 | 65.77% |
| CYP inhibitory promiscuity | - | 0.6121 | 61.21% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.4587 | 45.87% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9597 | 95.97% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7570 | 75.70% |
| Micronuclear | + | 0.5118 | 51.18% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.7798 | 77.98% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7363 | 73.63% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | + | 0.8526 | 85.26% |
| Androgen receptor binding | + | 0.7294 | 72.94% |
| Thyroid receptor binding | + | 0.6726 | 67.26% |
| Glucocorticoid receptor binding | + | 0.8199 | 81.99% |
| Aromatase binding | + | 0.5956 | 59.56% |
| PPAR gamma | + | 0.7982 | 79.82% |
| Honey bee toxicity | - | 0.7400 | 74.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 | 98.01% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.73% | 86.92% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 90.11% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.89% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.79% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.88% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.64% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.54% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.34% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.79% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.73% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.75% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.32% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.75% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.65% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73105811 |
| LOTUS | LTS0222574 |
| wikiData | Q104202131 |