Purpurquinone C
| Internal ID | 92868df9-9a99-4f35-9d16-5098d59e4cc6 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [(7R,8aS)-8a-hydroxy-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/C21H20O8/c1-4-5-14-7-12-8-16(24)20(3,19(26)21(12,27)10-28-14)29-18(25)17-11(2)6-13(22)9-15(17)23/h4-9,22-23,27H,10H2,1-3H3/b5-4+/t20-,21-/m1/s1 |
| InChI Key | MZHBZSGFVGKNQP-QLAYCGNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL1823110 |
| CHEBI:69471 |
| DTXSID201100671 |
| (7R,8aS)-8a-hydroxy-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 |
| 1333907-62-2 |
| Q27137809 |
| Benzoic acid, 2,4-dihydroxy-6-methyl-, (7R,8aS)-6,7,8,8a-tetrahydro-8a-hydroxy-7-methyl-6,8-dioxo-3-(1E)-1-propen-1-yl-1H-2-benzopyran-7-yl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9570 | 95.70% |
| Caco-2 | - | 0.6937 | 69.37% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6566 | 65.66% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6710 | 67.10% |
| P-glycoprotein inhibitior | - | 0.5682 | 56.82% |
| P-glycoprotein substrate | - | 0.5881 | 58.81% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.8352 | 83.52% |
| CYP2C9 inhibition | - | 0.6061 | 60.61% |
| CYP2C19 inhibition | - | 0.7199 | 71.99% |
| CYP2D6 inhibition | - | 0.8485 | 84.85% |
| CYP1A2 inhibition | + | 0.5137 | 51.37% |
| CYP2C8 inhibition | + | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.7055 | 70.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9818 | 98.18% |
| Carcinogenicity (trinary) | Non-required | 0.5491 | 54.91% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7371 | 73.71% |
| Skin irritation | - | 0.6844 | 68.44% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6170 | 61.70% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.7025 | 70.25% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4841 | 48.41% |
| Acute Oral Toxicity (c) | III | 0.5158 | 51.58% |
| Estrogen receptor binding | + | 0.9057 | 90.57% |
| Androgen receptor binding | + | 0.7777 | 77.77% |
| Thyroid receptor binding | + | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.7127 | 71.27% |
| PPAR gamma | + | 0.8127 | 81.27% |
| Honey bee toxicity | - | 0.8036 | 80.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9401 | 94.01% |
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 | 98.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.02% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.69% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.82% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.70% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.85% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.24% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.75% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 86.86% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.34% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.92% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.69% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.72% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.99% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.90% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.04% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54672239 |
| LOTUS | LTS0067913 |
| wikiData | Q27137809 |