Purpurquinone B
| Internal ID | b7de951f-8199-417d-8e05-97cf390e3a49 |
| 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] 3,4,6-trihydroxy-2-methylbenzoate |
| SMILES (Canonical) | CC=CC1=CC2=CC(=O)C(C(=O)C2(C(O1)O)O)(C)OC(=O)C3=C(C(=C(C=C3O)O)O)C |
| SMILES (Isomeric) | C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C(=C(C=C3O)O)O)C |
| InChI | InChI=1S/C21H20O10/c1-4-5-11-6-10-7-14(24)20(3,18(27)21(10,29)19(28)30-11)31-17(26)15-9(2)16(25)13(23)8-12(15)22/h4-8,19,22-23,25,28-29H,1-3H3/b5-4+/t19-,20+,21+/m0/s1 |
| InChI Key | PLTDHXZQZPWZBC-QWOQCBQGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| CHEBI:69470 |
| CHEMBL1823109 |
| DTXSID301099940 |
| Q27137808 |
| (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 3,4,6-trihydroxy-2-methylbenzoate |
| 1333907-60-0 |
| Benzoic acid, 3,4,6-trihydroxy-2-methyl-, (1S,7R,8aS)-6,7,8,8a-tetrahydro-1,8a-dihydroxy-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 | + | 0.9256 | 92.56% |
| Caco-2 | - | 0.7846 | 78.46% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6546 | 65.46% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.7602 | 76.02% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5613 | 56.13% |
| P-glycoprotein inhibitior | - | 0.5608 | 56.08% |
| P-glycoprotein substrate | - | 0.6209 | 62.09% |
| CYP3A4 substrate | + | 0.6543 | 65.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| 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 | + | 0.5474 | 54.74% |
| 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 | - | 0.8134 | 81.34% |
| Skin irritation | - | 0.6011 | 60.11% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6444 | 64.44% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7477 | 74.77% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7939 | 79.39% |
| Acute Oral Toxicity (c) | III | 0.5154 | 51.54% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | + | 0.7532 | 75.32% |
| Thyroid receptor binding | + | 0.5386 | 53.86% |
| Glucocorticoid receptor binding | + | 0.7483 | 74.83% |
| Aromatase binding | + | 0.6355 | 63.55% |
| PPAR gamma | + | 0.7162 | 71.62% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 99.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.74% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.58% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.59% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.85% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.36% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.66% | 93.40% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.60% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.61% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.52% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54672324 |
| LOTUS | LTS0023949 |
| wikiData | Q27137808 |