3-Bromo-4,5-bis(2,3-dibromo-4,5-dihydroxybenzyl)pyrocatechol
| Internal ID | c186a75e-5550-4e9a-8d24-dd287f8e8a67 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3-bromo-4,5-bis[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)CC2=CC(=C(C(=C2Br)Br)O)O)CC3=CC(=C(C(=C3Br)Br)O)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)CC2=CC(=C(C(=C2Br)Br)O)O)CC3=CC(=C(C(=C3Br)Br)O)O |
| InChI | InChI=1S/C20H13Br5O6/c21-13-7(4-11(27)19(30)16(13)24)1-6-3-10(26)18(29)15(23)9(6)2-8-5-12(28)20(31)17(25)14(8)22/h3-5,26-31H,1-2H2 |
| InChI Key | TWRDNGMGDGICEW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H13Br5O6 |
| Molecular Weight | 748.80 g/mol |
| Exact Mass | 747.65880 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| 3-bromo-4,5-bis(2,3-dibromo-4,5-dihydroxybenzyl)-1,2-benzene-diol |
| 1,2-benzenediol, 3-bromo-4,5-bis[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]- |
| 4,4'-[(3-bromo-4,5-dihydroxy-1,2-phenylene)bis(methylene)]bis(5,6-dibromobenzene-1,2-diol) |
| InChI=1/C20H13Br5O6/c21-13-7(4-11(27)19(30)16(13)24)1-6-3-10(26)18(29)15(23)9(6)2-8-5-12(28)20(31)17(25)14(8)22/h3-5,26-31H,1-2H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9002 | 90.02% |
| Caco-2 | - | 0.8025 | 80.25% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8397 | 83.97% |
| OATP2B1 inhibitior | + | 0.5894 | 58.94% |
| OATP1B1 inhibitior | + | 0.8513 | 85.13% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5448 | 54.48% |
| P-glycoprotein inhibitior | - | 0.7504 | 75.04% |
| P-glycoprotein substrate | - | 0.9575 | 95.75% |
| CYP3A4 substrate | - | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.3716 | 37.16% |
| CYP3A4 inhibition | + | 0.5903 | 59.03% |
| CYP2C9 inhibition | + | 0.8779 | 87.79% |
| CYP2C19 inhibition | + | 0.7074 | 70.74% |
| CYP2D6 inhibition | - | 0.7437 | 74.37% |
| CYP1A2 inhibition | + | 0.8050 | 80.50% |
| CYP2C8 inhibition | - | 0.7342 | 73.42% |
| CYP inhibitory promiscuity | + | 0.7495 | 74.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6092 | 60.92% |
| Carcinogenicity (trinary) | Non-required | 0.4247 | 42.47% |
| Eye corrosion | - | 0.9089 | 90.89% |
| Eye irritation | + | 0.6545 | 65.45% |
| Skin irritation | - | 0.5691 | 56.91% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8442 | 84.42% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | + | 0.6069 | 60.69% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8097 | 80.97% |
| Acute Oral Toxicity (c) | III | 0.7350 | 73.50% |
| Estrogen receptor binding | + | 0.8259 | 82.59% |
| Androgen receptor binding | + | 0.7086 | 70.86% |
| Thyroid receptor binding | + | 0.5970 | 59.70% |
| Glucocorticoid receptor binding | + | 0.7514 | 75.14% |
| Aromatase binding | + | 0.5558 | 55.58% |
| PPAR gamma | + | 0.8520 | 85.20% |
| Honey bee toxicity | - | 0.9306 | 93.06% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 99.14% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.53% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.01% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.56% | 90.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.11% | 83.57% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.47% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.36% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.14% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.61% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.21% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 641655 |
| LOTUS | LTS0236966 |
| wikiData | Q105266029 |