6-O-Methyl-7-Chloroaverythrin
| Internal ID | c9ea4625-df50-476a-9e3a-fdbc27964167 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-7-[(E)-hex-1-enyl]-1,6,8-trihydroxy-3-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19ClO6/c1-3-4-5-6-7-10-13(23)8-11-15(19(10)25)20(26)16-12(18(11)24)9-14(28-2)17(22)21(16)27/h6-9,23,25,27H,3-5H2,1-2H3/b7-6+ |
| InChI Key | BQGOKZYOQBVDFY-VOTSOKGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H19ClO6 |
| Molecular Weight | 402.80 g/mol |
| Exact Mass | 402.0870160 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL2071284 |
| SCHEMBL23522439 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.6403 | 64.03% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7112 | 71.12% |
| OATP2B1 inhibitior | - | 0.7048 | 70.48% |
| OATP1B1 inhibitior | + | 0.8076 | 80.76% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | + | 0.6499 | 64.99% |
| P-glycoprotein inhibitior | - | 0.5535 | 55.35% |
| P-glycoprotein substrate | - | 0.6988 | 69.88% |
| CYP3A4 substrate | + | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8008 | 80.08% |
| CYP3A4 inhibition | - | 0.5898 | 58.98% |
| CYP2C9 inhibition | + | 0.6719 | 67.19% |
| CYP2C19 inhibition | - | 0.5355 | 53.55% |
| CYP2D6 inhibition | - | 0.7148 | 71.48% |
| CYP1A2 inhibition | + | 0.6809 | 68.09% |
| CYP2C8 inhibition | + | 0.6203 | 62.03% |
| CYP inhibitory promiscuity | + | 0.7786 | 77.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7645 | 76.45% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.6139 | 61.39% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.8638 | 86.38% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5172 | 51.72% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.7845 | 78.45% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5162 | 51.62% |
| Estrogen receptor binding | + | 0.8819 | 88.19% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.5832 | 58.32% |
| Glucocorticoid receptor binding | + | 0.8694 | 86.94% |
| Aromatase binding | + | 0.6373 | 63.73% |
| PPAR gamma | + | 0.8988 | 89.88% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.66% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.53% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.95% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.48% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.60% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.40% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 85.09% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.38% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.20% | 80.78% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.14% | 98.11% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.77% | 92.86% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.38% | 96.90% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.25% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.83% | 93.31% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.71% | 95.62% |
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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| PubChem | 60199898 |
| LOTUS | LTS0274811 |
| wikiData | Q77489711 |