7-Bromo-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | d4b2932e-664a-45b2-b66e-6bd1408fd87c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 7-bromo-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9BrO4/c1-4-2-5-3-6(12)8(11)9(13)7(5)10(14)15-4/h3-4,12-13H,2H2,1H3 |
| InChI Key | NUEDAJYRPRBNCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9BrO4 |
| Molecular Weight | 273.08 g/mol |
| Exact Mass | 271.96842 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9201 | 92.01% |
| Caco-2 | + | 0.7495 | 74.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5386 | 53.86% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9611 | 96.11% |
| P-glycoprotein inhibitior | - | 0.9585 | 95.85% |
| P-glycoprotein substrate | - | 0.9355 | 93.55% |
| CYP3A4 substrate | - | 0.5404 | 54.04% |
| CYP2C9 substrate | + | 0.6178 | 61.78% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | + | 0.7571 | 75.71% |
| CYP2C9 inhibition | + | 0.7379 | 73.79% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | - | 0.5955 | 59.55% |
| CYP2C8 inhibition | - | 0.9211 | 92.11% |
| CYP inhibitory promiscuity | - | 0.5441 | 54.41% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8891 | 88.91% |
| Carcinogenicity (trinary) | Danger | 0.4624 | 46.24% |
| Eye corrosion | - | 0.9721 | 97.21% |
| Eye irritation | + | 0.9711 | 97.11% |
| Skin irritation | - | 0.6160 | 61.60% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6822 | 68.22% |
| Micronuclear | + | 0.6907 | 69.07% |
| Hepatotoxicity | + | 0.7803 | 78.03% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7515 | 75.15% |
| Acute Oral Toxicity (c) | I | 0.4443 | 44.43% |
| Estrogen receptor binding | + | 0.6390 | 63.90% |
| Androgen receptor binding | + | 0.6621 | 66.21% |
| Thyroid receptor binding | - | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | - | 0.4911 | 49.11% |
| Aromatase binding | - | 0.7094 | 70.94% |
| PPAR gamma | - | 0.6068 | 60.68% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 | 98.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.08% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.69% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.03% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.13% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.14% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.07% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.05% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.95% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815098 |
| LOTUS | LTS0184993 |
| wikiData | Q104180024 |