(1'S)-7-chloroaverantin
| Internal ID | 079e91c0-8a59-49a1-889c-fcbebb6594b4 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-chloro-1,3,6,8-tetrahydroxy-7-[(1S)-1-hydroxyhexyl]anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19ClO7/c1-2-3-4-5-10(22)15-11(23)6-8-13(19(15)27)18(26)14-9(17(8)25)7-12(24)16(21)20(14)28/h6-7,10,22-24,27-28H,2-5H2,1H3/t10-/m0/s1 |
| InChI Key | HNRVQTSTGMYTJQ-JTQLQIEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H19ClO7 |
| Molecular Weight | 406.80 g/mol |
| Exact Mass | 406.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL2071278 |
| SCHEMBL23522383 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6420 | 64.20% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7485 | 74.85% |
| OATP2B1 inhibitior | - | 0.6987 | 69.87% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | - | 0.7206 | 72.06% |
| P-glycoprotein inhibitior | - | 0.7957 | 79.57% |
| P-glycoprotein substrate | - | 0.7373 | 73.73% |
| CYP3A4 substrate | + | 0.5683 | 56.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7878 | 78.78% |
| CYP3A4 inhibition | + | 0.5744 | 57.44% |
| CYP2C9 inhibition | - | 0.6245 | 62.45% |
| CYP2C19 inhibition | - | 0.7747 | 77.47% |
| CYP2D6 inhibition | - | 0.7986 | 79.86% |
| CYP1A2 inhibition | - | 0.5171 | 51.71% |
| CYP2C8 inhibition | - | 0.7632 | 76.32% |
| CYP inhibitory promiscuity | - | 0.5375 | 53.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7561 | 75.61% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.6395 | 63.95% |
| Skin irritation | - | 0.6150 | 61.50% |
| Skin corrosion | - | 0.8485 | 84.85% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5399 | 53.99% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5724 | 57.24% |
| Acute Oral Toxicity (c) | III | 0.5108 | 51.08% |
| Estrogen receptor binding | + | 0.8084 | 80.84% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | + | 0.5954 | 59.54% |
| Glucocorticoid receptor binding | + | 0.8636 | 86.36% |
| Aromatase binding | + | 0.5588 | 55.88% |
| PPAR gamma | + | 0.8752 | 87.52% |
| Honey bee toxicity | - | 0.9628 | 96.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5953 | 59.53% |
| 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 | 99.46% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.96% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.50% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.44% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.66% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.75% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.07% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.84% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.29% | 93.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.88% | 95.34% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.51% | 96.37% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.41% | 99.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.66% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.58% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.11% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.31% | 91.76% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.08% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60199736 |
| LOTUS | LTS0248376 |
| wikiData | Q77509125 |