(1'S)-7-chloroaverantin-1'-butyl ether
| Internal ID | c2a8ed24-73c1-42fd-ba77-dc2a5c46d112 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-[(1S)-1-butoxyhexyl]-7-chloro-1,3,6,8-tetrahydroxyanthracene-9,10-dione |
| SMILES (Canonical) | CCCCCC(C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O)O)OCCCC |
| SMILES (Isomeric) | CCCCC[C@@H](C1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O)O)OCCCC |
| InChI | InChI=1S/C24H27ClO7/c1-3-5-7-8-16(32-9-6-4-2)19-14(26)10-12-17(23(19)30)22(29)18-13(21(12)28)11-15(27)20(25)24(18)31/h10-11,16,26-27,30-31H,3-9H2,1-2H3/t16-/m0/s1 |
| InChI Key | RUYISUBUASQYBJ-INIZCTEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H27ClO7 |
| Molecular Weight | 462.90 g/mol |
| Exact Mass | 462.1445309 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| (1'S)-7-chloroaverantin-1'-butyl ether |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.6268 | 62.68% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8494 | 84.94% |
| OATP2B1 inhibitior | - | 0.7056 | 70.56% |
| OATP1B1 inhibitior | + | 0.8140 | 81.40% |
| OATP1B3 inhibitior | + | 0.8744 | 87.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7571 | 75.71% |
| BSEP inhibitior | + | 0.6797 | 67.97% |
| P-glycoprotein inhibitior | - | 0.4537 | 45.37% |
| P-glycoprotein substrate | - | 0.6817 | 68.17% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 0.8181 | 81.81% |
| CYP2D6 substrate | - | 0.8074 | 80.74% |
| CYP3A4 inhibition | - | 0.5459 | 54.59% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5634 | 56.34% |
| CYP2D6 inhibition | - | 0.8038 | 80.38% |
| CYP1A2 inhibition | + | 0.7264 | 72.64% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6280 | 62.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7761 | 77.61% |
| Carcinogenicity (trinary) | Non-required | 0.7181 | 71.81% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.6989 | 69.89% |
| Skin irritation | - | 0.7449 | 74.49% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4742 | 47.42% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5948 | 59.48% |
| Acute Oral Toxicity (c) | II | 0.4276 | 42.76% |
| Estrogen receptor binding | + | 0.6998 | 69.98% |
| Androgen receptor binding | + | 0.7177 | 71.77% |
| Thyroid receptor binding | + | 0.5946 | 59.46% |
| Glucocorticoid receptor binding | + | 0.7746 | 77.46% |
| Aromatase binding | + | 0.5786 | 57.86% |
| PPAR gamma | + | 0.8129 | 81.29% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6898 | 68.98% |
| 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 | 98.97% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.82% | 91.49% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 94.99% | 93.31% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.40% | 85.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.85% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.19% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.93% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.09% | 92.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.60% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.89% | 96.90% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.64% | 95.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.53% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.60% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.36% | 97.29% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.64% | 95.52% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60199740 |
| LOTUS | LTS0050306 |
| wikiData | Q105245886 |