Blanchaquinone
| Internal ID | 3ed44d97-c226-47c7-b6a6-31b12ddda5f9 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoylanthracen-2-yl)acetate |
| SMILES (Canonical) | CCCCC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| SMILES (Isomeric) | CCCCC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| InChI | InChI=1S/C22H20O7/c1-3-4-7-14(23)17-11(10-16(25)29-2)9-13-19(21(17)27)22(28)18-12(20(13)26)6-5-8-15(18)24/h5-6,8-9,24,27H,3-4,7,10H2,1-2H3 |
| InChI Key | AEDYCMURUGEFML-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| CHEMBL484028 |
| methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoylanthracen-2-yl)acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.5471 | 54.71% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8363 | 83.63% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5546 | 55.46% |
| P-glycoprotein inhibitior | - | 0.6151 | 61.51% |
| P-glycoprotein substrate | + | 0.5853 | 58.53% |
| CYP3A4 substrate | + | 0.5926 | 59.26% |
| CYP2C9 substrate | + | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.7938 | 79.38% |
| CYP2C9 inhibition | - | 0.7243 | 72.43% |
| CYP2C19 inhibition | - | 0.7756 | 77.56% |
| CYP2D6 inhibition | - | 0.8422 | 84.22% |
| CYP1A2 inhibition | + | 0.7732 | 77.32% |
| CYP2C8 inhibition | + | 0.7026 | 70.26% |
| CYP inhibitory promiscuity | - | 0.7539 | 75.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8632 | 86.32% |
| Carcinogenicity (trinary) | Non-required | 0.6750 | 67.50% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7317 | 73.17% |
| Skin irritation | - | 0.8049 | 80.49% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5762 | 57.62% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6244 | 62.44% |
| skin sensitisation | - | 0.9359 | 93.59% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.4032 | 40.32% |
| Estrogen receptor binding | + | 0.7919 | 79.19% |
| Androgen receptor binding | - | 0.4916 | 49.16% |
| Thyroid receptor binding | - | 0.6602 | 66.02% |
| Glucocorticoid receptor binding | + | 0.7948 | 79.48% |
| Aromatase binding | + | 0.5468 | 54.68% |
| PPAR gamma | + | 0.8760 | 87.60% |
| Honey bee toxicity | - | 0.9515 | 95.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 99.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.71% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.56% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.10% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.77% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.30% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.19% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.52% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.38% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.92% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.43% | 91.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.20% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.28% | 93.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.07% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11165377 |
| LOTUS | LTS0193106 |
| wikiData | Q77497578 |