4-Bromo-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | 9b016d5b-834e-49cb-8892-c17bc656f9f4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4-bromo-6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1C(C2=C(C(=CC(=C2)O)O)C(=O)O1)Br |
| SMILES (Isomeric) | CC1C(C2=C(C(=CC(=C2)O)O)C(=O)O1)Br |
| InChI | InChI=1S/C10H9BrO4/c1-4-9(11)6-2-5(12)3-7(13)8(6)10(14)15-4/h2-4,9,12-13H,1H3 |
| InChI Key | GIFQQBPEWSZJEA-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 | 2.40 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9548 | 95.48% |
| Caco-2 | + | 0.6316 | 63.16% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5720 | 57.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.9151 | 91.51% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9822 | 98.22% |
| P-glycoprotein inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein substrate | - | 0.9627 | 96.27% |
| CYP3A4 substrate | - | 0.5471 | 54.71% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | + | 0.6669 | 66.69% |
| CYP2C9 inhibition | + | 0.7197 | 71.97% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.5862 | 58.62% |
| CYP2C8 inhibition | - | 0.8561 | 85.61% |
| CYP inhibitory promiscuity | + | 0.5320 | 53.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8791 | 87.91% |
| Carcinogenicity (trinary) | Danger | 0.4516 | 45.16% |
| Eye corrosion | - | 0.9419 | 94.19% |
| Eye irritation | + | 0.9479 | 94.79% |
| Skin irritation | - | 0.5205 | 52.05% |
| Skin corrosion | - | 0.9462 | 94.62% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6878 | 68.78% |
| Micronuclear | + | 0.8648 | 86.48% |
| Hepatotoxicity | + | 0.8178 | 81.78% |
| skin sensitisation | - | 0.7511 | 75.11% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5783 | 57.83% |
| Acute Oral Toxicity (c) | III | 0.3900 | 39.00% |
| Estrogen receptor binding | + | 0.6043 | 60.43% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | - | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.5497 | 54.97% |
| Aromatase binding | - | 0.6691 | 66.91% |
| PPAR gamma | - | 0.6164 | 61.64% |
| Honey bee toxicity | - | 0.9189 | 91.89% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9644 | 96.44% |
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 | 98.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.36% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.10% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.80% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.47% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.53% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.45% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.08% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.49% | 99.17% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85100613 |
| LOTUS | LTS0174591 |
| wikiData | Q104167191 |