1-(1,3,6,8-Tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl hydrogen sulfate
| Internal ID | a6d019c9-49bb-40f9-a9f7-f37f88b9c7c9 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-(1,3,6,8-tetrabromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl hydrogen sulfate |
| SMILES (Canonical) | CCCC(CC1=C(C2=C(C(=C1Br)O)C(=O)C3=C(C2=O)C(=C(C(=C3OC)Br)O)Br)Br)OS(=O)(=O)O |
| SMILES (Isomeric) | CCCC(CC1=C(C2=C(C(=C1Br)O)C(=O)C3=C(C2=O)C(=C(C(=C3OC)Br)O)Br)Br)OS(=O)(=O)O |
| InChI | InChI=1S/C20H16Br4O9S/c1-3-4-6(33-34(29,30)31)5-7-12(21)8-10(18(27)13(7)22)17(26)11-9(16(8)25)14(23)19(28)15(24)20(11)32-2/h6,27-28H,3-5H2,1-2H3,(H,29,30,31) |
| InChI Key | WRZKWPBIVRRRAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H16Br4O9S |
| Molecular Weight | 752.00 g/mol |
| Exact Mass | 751.72075 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.46 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | - | 0.7601 | 76.01% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5019 | 50.19% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5609 | 56.09% |
| P-glycoprotein inhibitior | - | 0.5710 | 57.10% |
| P-glycoprotein substrate | - | 0.6946 | 69.46% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8136 | 81.36% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.7560 | 75.60% |
| CYP2C19 inhibition | - | 0.7115 | 71.15% |
| CYP2D6 inhibition | - | 0.8719 | 87.19% |
| CYP1A2 inhibition | - | 0.6450 | 64.50% |
| CYP2C8 inhibition | - | 0.6794 | 67.94% |
| CYP inhibitory promiscuity | + | 0.5592 | 55.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5961 | 59.61% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9556 | 95.56% |
| Eye irritation | - | 0.8169 | 81.69% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.8676 | 86.76% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7008 | 70.08% |
| Micronuclear | + | 0.6374 | 63.74% |
| Hepatotoxicity | + | 0.5906 | 59.06% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.6081 | 60.81% |
| Estrogen receptor binding | + | 0.8374 | 83.74% |
| Androgen receptor binding | + | 0.5398 | 53.98% |
| Thyroid receptor binding | - | 0.6283 | 62.83% |
| Glucocorticoid receptor binding | + | 0.6815 | 68.15% |
| Aromatase binding | - | 0.4889 | 48.89% |
| PPAR gamma | - | 0.5357 | 53.57% |
| Honey bee toxicity | - | 0.8190 | 81.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.07% | 92.68% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.21% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.31% | 91.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.26% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.01% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.65% | 91.81% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.29% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.42% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44605152 |
| LOTUS | LTS0050519 |
| wikiData | Q105311729 |