5,7-Dichloro-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | b4d0532a-24ed-406d-b35e-8644a7d0e134 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 5,7-dichloro-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10Cl2O4/c1-4-3-5-6(11(15)17-4)10(16-2)8(13)9(14)7(5)12/h4,14H,3H2,1-2H3 |
| InChI Key | XLNXJYIJFFHPOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10Cl2O4 |
| Molecular Weight | 277.10 g/mol |
| Exact Mass | 275.9956142 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.6551 | 65.51% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4920 | 49.20% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8666 | 86.66% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9290 | 92.90% |
| P-glycoprotein inhibitior | - | 0.9075 | 90.75% |
| P-glycoprotein substrate | - | 0.9284 | 92.84% |
| CYP3A4 substrate | + | 0.5700 | 57.00% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | - | 0.6074 | 60.74% |
| CYP2C9 inhibition | + | 0.6167 | 61.67% |
| CYP2C19 inhibition | - | 0.6985 | 69.85% |
| CYP2D6 inhibition | - | 0.8073 | 80.73% |
| CYP1A2 inhibition | + | 0.6088 | 60.88% |
| CYP2C8 inhibition | - | 0.8144 | 81.44% |
| CYP inhibitory promiscuity | - | 0.5661 | 56.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8193 | 81.93% |
| Carcinogenicity (trinary) | Danger | 0.4687 | 46.87% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | + | 0.7667 | 76.67% |
| Skin irritation | - | 0.6714 | 67.14% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6300 | 63.00% |
| Micronuclear | + | 0.5548 | 55.48% |
| Hepatotoxicity | + | 0.7532 | 75.32% |
| skin sensitisation | - | 0.8583 | 85.83% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5591 | 55.91% |
| Acute Oral Toxicity (c) | II | 0.5044 | 50.44% |
| Estrogen receptor binding | + | 0.7452 | 74.52% |
| Androgen receptor binding | - | 0.6020 | 60.20% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | + | 0.7045 | 70.45% |
| Aromatase binding | - | 0.6461 | 64.61% |
| PPAR gamma | + | 0.6748 | 67.48% |
| Honey bee toxicity | - | 0.8987 | 89.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 | 98.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.27% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.28% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.34% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.95% | 96.09% |
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 | 162944520 |
| LOTUS | LTS0128916 |
| wikiData | Q104201105 |