7-Chloroaverythrin
| Internal ID | f54a5f39-cfaf-444b-a149-5359d4dababc |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-7-[(E)-hex-1-enyl]-1,3,6,8-tetrahydroxyanthracene-9,10-dione |
| SMILES (Canonical) | CCCCC=CC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O)O |
| SMILES (Isomeric) | CCCC/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O)O |
| InChI | InChI=1S/C20H17ClO6/c1-2-3-4-5-6-9-12(22)7-10-14(18(9)25)19(26)15-11(17(10)24)8-13(23)16(21)20(15)27/h5-8,22-23,25,27H,2-4H2,1H3/b6-5+ |
| InChI Key | VBCIGIPAGWIVFH-AATRIKPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H17ClO6 |
| Molecular Weight | 388.80 g/mol |
| Exact Mass | 388.0713660 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL2071283 |
| SCHEMBL23522458 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.5794 | 57.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6844 | 68.44% |
| OATP2B1 inhibitior | - | 0.6914 | 69.14% |
| OATP1B1 inhibitior | + | 0.7706 | 77.06% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8338 | 83.38% |
| BSEP inhibitior | - | 0.6146 | 61.46% |
| P-glycoprotein inhibitior | - | 0.7658 | 76.58% |
| P-glycoprotein substrate | - | 0.8078 | 80.78% |
| CYP3A4 substrate | + | 0.5599 | 55.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | + | 0.5076 | 50.76% |
| CYP2C9 inhibition | + | 0.8008 | 80.08% |
| CYP2C19 inhibition | + | 0.5130 | 51.30% |
| CYP2D6 inhibition | - | 0.6682 | 66.82% |
| CYP1A2 inhibition | + | 0.7478 | 74.78% |
| CYP2C8 inhibition | - | 0.6414 | 64.14% |
| CYP inhibitory promiscuity | + | 0.7734 | 77.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7602 | 76.02% |
| Carcinogenicity (trinary) | Non-required | 0.5900 | 59.00% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.6168 | 61.68% |
| Skin irritation | - | 0.6027 | 60.27% |
| Skin corrosion | - | 0.8185 | 81.85% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5726 | 57.26% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5051 | 50.51% |
| skin sensitisation | - | 0.6564 | 65.64% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5182 | 51.82% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.9099 | 90.99% |
| Androgen receptor binding | + | 0.7835 | 78.35% |
| Thyroid receptor binding | + | 0.6457 | 64.57% |
| Glucocorticoid receptor binding | + | 0.9020 | 90.20% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | + | 0.9392 | 93.92% |
| Honey bee toxicity | - | 0.9731 | 97.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 98.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.52% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.02% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.41% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.68% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.30% | 96.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.56% | 95.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.47% | 95.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.97% | 91.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.72% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.68% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.46% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.15% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.57% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.46% | 93.31% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.24% | 92.86% |
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 | 60199741 |
| LOTUS | LTS0234696 |
| wikiData | Q105283161 |