Purpurquinone A
| Internal ID | d73d93a3-a200-4ece-bf63-1b0cd06f2da5 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(E)-prop-1-enyl]-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O9/c1-4-5-13-7-11-8-15(24)20(3,18(26)21(11,28)19(27)29-13)30-17(25)16-10(2)6-12(22)9-14(16)23/h4-9,19,22-23,27-28H,1-3H3/b5-4+/t19-,20+,21+/m0/s1 |
| InChI Key | AWAFQUDYYMTSLY-QWOQCBQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEBI:69469 |
| CHEMBL1823108 |
| DTXSID401316955 |
| Q27137807 |
| (1S,7R,8aS)-1,8a-dihydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate |
| 1333907-59-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9256 | 92.56% |
| Caco-2 | - | 0.7176 | 71.76% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6546 | 65.46% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8644 | 86.44% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6185 | 61.85% |
| P-glycoprotein inhibitior | - | 0.4928 | 49.28% |
| P-glycoprotein substrate | - | 0.6263 | 62.63% |
| CYP3A4 substrate | + | 0.6632 | 66.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8341 | 83.41% |
| CYP2C9 inhibition | - | 0.7295 | 72.95% |
| CYP2C19 inhibition | - | 0.7339 | 73.39% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.6892 | 68.92% |
| CYP2C8 inhibition | + | 0.6142 | 61.42% |
| CYP inhibitory promiscuity | - | 0.5909 | 59.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.4483 | 44.83% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8186 | 81.86% |
| Skin irritation | - | 0.6011 | 60.11% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4840 | 48.40% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.7477 | 74.77% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6302 | 63.02% |
| Acute Oral Toxicity (c) | III | 0.5154 | 51.54% |
| Estrogen receptor binding | + | 0.7525 | 75.25% |
| Androgen receptor binding | + | 0.7103 | 71.03% |
| Thyroid receptor binding | - | 0.4931 | 49.31% |
| Glucocorticoid receptor binding | + | 0.7013 | 70.13% |
| Aromatase binding | + | 0.6000 | 60.00% |
| PPAR gamma | + | 0.7253 | 72.53% |
| Honey bee toxicity | - | 0.7493 | 74.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 98.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.41% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.46% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.36% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 88.92% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.41% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.72% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.22% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.78% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.02% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.17% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.88% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.63% | 96.09% |
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 | 54672171 |
| LOTUS | LTS0173948 |
| wikiData | Q27137807 |