3,4,7,8-Tetrabromo-9,10-dimethoxy-9,10-dihydroanthracene-1,2,5,6-tetrol
| Internal ID | f88708ec-b0ac-4fad-bd48-4eea011811b8 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 3,4,7,8-tetrabromo-9,10-dimethoxy-9,10-dihydroanthracene-1,2,5,6-tetrol |
| SMILES (Canonical) | COC1C2=C(C(C3=C1C(=C(C(=C3O)O)Br)Br)OC)C(=C(C(=C2O)O)Br)Br |
| SMILES (Isomeric) | COC1C2=C(C(C3=C1C(=C(C(=C3O)O)Br)Br)OC)C(=C(C(=C2O)O)Br)Br |
| InChI | InChI=1S/C16H12Br4O6/c1-25-15-3-6(12(22)14(24)9(19)7(3)17)16(26-2)4-5(15)11(21)13(23)10(20)8(4)18/h15-16,21-24H,1-2H3 |
| InChI Key | IUXRCCJTZJCVPZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H12Br4O6 |
| Molecular Weight | 619.90 g/mol |
| Exact Mass | 619.73264 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.7750 | 77.50% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5650 | 56.50% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9569 | 95.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6046 | 60.46% |
| P-glycoprotein inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein substrate | - | 0.9427 | 94.27% |
| CYP3A4 substrate | - | 0.5731 | 57.31% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.6580 | 65.80% |
| CYP3A4 inhibition | - | 0.6799 | 67.99% |
| CYP2C9 inhibition | + | 0.5491 | 54.91% |
| CYP2C19 inhibition | + | 0.5286 | 52.86% |
| CYP2D6 inhibition | - | 0.7647 | 76.47% |
| CYP1A2 inhibition | + | 0.8503 | 85.03% |
| CYP2C8 inhibition | - | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | + | 0.6203 | 62.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7551 | 75.51% |
| Carcinogenicity (trinary) | Non-required | 0.3998 | 39.98% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | + | 0.7724 | 77.24% |
| Skin irritation | - | 0.6471 | 64.71% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7658 | 76.58% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6301 | 63.01% |
| Acute Oral Toxicity (c) | III | 0.5163 | 51.63% |
| Estrogen receptor binding | + | 0.7433 | 74.33% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | + | 0.7300 | 73.00% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | - | 0.5497 | 54.97% |
| PPAR gamma | + | 0.7575 | 75.75% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 94.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.10% | 92.94% |
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 | 11456323 |
| LOTUS | LTS0047137 |
| wikiData | Q105120907 |