1-(3,6,8-Tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl hydrogen sulfate
| Internal ID | 3188a2f9-8199-494e-9628-2bbb41e1dc59 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-(3,6,8-tribromo-4,7-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)pentan-2-yl hydrogen sulfate |
| SMILES (Canonical) | CCCC(CC1=CC2=C(C(=C1Br)O)C(=O)C3=C(C2=O)C(=C(C(=C3OC)Br)O)Br)OS(=O)(=O)O |
| SMILES (Isomeric) | CCCC(CC1=CC2=C(C(=C1Br)O)C(=O)C3=C(C2=O)C(=C(C(=C3OC)Br)O)Br)OS(=O)(=O)O |
| InChI | InChI=1S/C20H17Br3O9S/c1-3-4-8(32-33(28,29)30)5-7-6-9-10(18(26)13(7)21)17(25)12-11(16(9)24)14(22)19(27)15(23)20(12)31-2/h6,8,26-27H,3-5H2,1-2H3,(H,28,29,30) |
| InChI Key | BHDAXZNJYVVOKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17Br3O9S |
| Molecular Weight | 673.10 g/mol |
| Exact Mass | 671.81229 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.70 |
| 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 | - | 0.7413 | 74.13% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5019 | 50.19% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5704 | 57.04% |
| P-glycoprotein inhibitior | - | 0.6083 | 60.83% |
| P-glycoprotein substrate | - | 0.6111 | 61.11% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| 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 | + | 0.4839 | 48.39% |
| 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 | - | 0.8513 | 85.13% |
| Skin irritation | - | 0.7637 | 76.37% |
| Skin corrosion | - | 0.8676 | 86.76% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6993 | 69.93% |
| Micronuclear | + | 0.6374 | 63.74% |
| Hepatotoxicity | + | 0.5656 | 56.56% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.6081 | 60.81% |
| Estrogen receptor binding | + | 0.7709 | 77.09% |
| Androgen receptor binding | + | 0.6443 | 64.43% |
| Thyroid receptor binding | - | 0.6555 | 65.55% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | - | 0.5417 | 54.17% |
| Honey bee toxicity | - | 0.8376 | 83.76% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 98.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.13% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.17% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.41% | 95.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.98% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.35% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.07% | 83.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.70% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.74% | 96.38% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.63% | 92.68% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.26% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.25% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.63% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.47% | 92.88% |
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 | 44605156 |
| LOTUS | LTS0208137 |
| wikiData | Q104935884 |