(1R)-7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol
| Internal ID | b49057e8-a7df-4688-a94c-4025bfe91693 |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans |
| IUPAC Name | (1R)-7-bromo-1-(2,3-dibromo-4,5-dihydroxyphenyl)-1,3-dihydro-2-benzofuran-5,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H9Br3O5/c15-9-5(2-7(19)13(21)11(9)17)14-8-4(3-22-14)1-6(18)12(20)10(8)16/h1-2,14,18-21H,3H2/t14-/m1/s1 |
| InChI Key | VPLSCECMILOJAG-CQSZACIVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H9Br3O5 |
| Molecular Weight | 496.93 g/mol |
| Exact Mass | 495.79796 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | - | 0.7972 | 79.72% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5834 | 58.34% |
| OATP2B1 inhibitior | + | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7512 | 75.12% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.8420 | 84.20% |
| CYP3A4 substrate | - | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6632 | 66.32% |
| CYP3A4 inhibition | - | 0.5764 | 57.64% |
| CYP2C9 inhibition | + | 0.8308 | 83.08% |
| CYP2C19 inhibition | - | 0.5140 | 51.40% |
| CYP2D6 inhibition | - | 0.7451 | 74.51% |
| CYP1A2 inhibition | + | 0.6980 | 69.80% |
| CYP2C8 inhibition | - | 0.7076 | 70.76% |
| CYP inhibitory promiscuity | + | 0.8467 | 84.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7998 | 79.98% |
| Carcinogenicity (trinary) | Warning | 0.3746 | 37.46% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | + | 0.8817 | 88.17% |
| Skin irritation | - | 0.6771 | 67.71% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5324 | 53.24% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8000 | 80.00% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8656 | 86.56% |
| Acute Oral Toxicity (c) | III | 0.4524 | 45.24% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | + | 0.7286 | 72.86% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.6133 | 61.33% |
| PPAR gamma | + | 0.7606 | 76.06% |
| Honey bee toxicity | - | 0.8867 | 88.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 99.30% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.60% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.02% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.54% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.11% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.60% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.92% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.67% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.62% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.53% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
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 | 162913512 |
| LOTUS | LTS0180550 |
| wikiData | Q105290858 |