(1'S)-6,1'-O,O-dimethyl-7-bromoaverantin
| Internal ID | b7de1c6e-2ca5-45c4-89c5-9c7dd21673c5 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-bromo-1,6,8-trihydroxy-3-methoxy-7-[(1S)-1-methoxyhexyl]anthracene-9,10-dione |
| SMILES (Canonical) | CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)Br)O)O)OC |
| SMILES (Isomeric) | CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)Br)O)O)OC |
| InChI | InChI=1S/C22H23BrO7/c1-4-5-6-7-13(29-2)17-12(24)8-10-15(21(17)27)20(26)16-11(19(10)25)9-14(30-3)18(23)22(16)28/h8-9,13,24,27-28H,4-7H2,1-3H3/t13-/m0/s1 |
| InChI Key | UVVVGQUPTFFAPV-ZDUSSCGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H23BrO7 |
| Molecular Weight | 479.30 g/mol |
| Exact Mass | 478.06272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| SCHEMBL23522438 |
| (1'S)-6,1'-O,O-dimethyl-7-bromoaverantin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | + | 0.5377 | 53.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6927 | 69.27% |
| OATP2B1 inhibitior | - | 0.5698 | 56.98% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.8605 | 86.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5570 | 55.70% |
| P-glycoprotein substrate | - | 0.5350 | 53.50% |
| CYP3A4 substrate | + | 0.5907 | 59.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7752 | 77.52% |
| CYP3A4 inhibition | - | 0.5810 | 58.10% |
| CYP2C9 inhibition | - | 0.5602 | 56.02% |
| CYP2C19 inhibition | - | 0.7319 | 73.19% |
| CYP2D6 inhibition | - | 0.7963 | 79.63% |
| CYP1A2 inhibition | + | 0.6084 | 60.84% |
| CYP2C8 inhibition | + | 0.4814 | 48.14% |
| CYP inhibitory promiscuity | + | 0.5922 | 59.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8037 | 80.37% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.6177 | 61.77% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9165 | 91.65% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7355 | 73.55% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4908 | 49.08% |
| Acute Oral Toxicity (c) | III | 0.4580 | 45.80% |
| Estrogen receptor binding | + | 0.7812 | 78.12% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | - | 0.5939 | 59.39% |
| Glucocorticoid receptor binding | + | 0.7333 | 73.33% |
| Aromatase binding | + | 0.5764 | 57.64% |
| PPAR gamma | + | 0.6969 | 69.69% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6042 | 60.42% |
| 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 | 98.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.75% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.50% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.50% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.19% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.05% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.16% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.61% | 92.88% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.70% | 93.99% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.41% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.28% | 94.45% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.11% | 92.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.30% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.12% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60199899 |
| LOTUS | LTS0257245 |
| wikiData | Q105280134 |