(7S,9R)-andicoquinone A
| Internal ID | e751fb59-d5e9-41db-a327-106ffb811d4d |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (7S,9R)-4,6,7,9-tetrahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O6/c1-19(25)6-8-5-10-15(17(23)13(8)12(21)7-19)18(24)14-9(16(10)22)3-2-4-11(14)20/h2-5,12,20-21,23,25H,6-7H2,1H3/t12-,19+/m0/s1 |
| InChI Key | QKDSQIKJNPITDZ-HXPMCKFVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H16O6 |
| Molecular Weight | 340.30 g/mol |
| Exact Mass | 340.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6608 | 66.08% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7433 | 74.33% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9675 | 96.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8074 | 80.74% |
| P-glycoprotein inhibitior | - | 0.8811 | 88.11% |
| P-glycoprotein substrate | - | 0.5980 | 59.80% |
| CYP3A4 substrate | + | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 0.7921 | 79.21% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.5987 | 59.87% |
| CYP2C9 inhibition | - | 0.6407 | 64.07% |
| CYP2C19 inhibition | - | 0.7917 | 79.17% |
| CYP2D6 inhibition | - | 0.7455 | 74.55% |
| CYP1A2 inhibition | + | 0.5548 | 55.48% |
| CYP2C8 inhibition | - | 0.7897 | 78.97% |
| CYP inhibitory promiscuity | - | 0.8954 | 89.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8532 | 85.32% |
| Carcinogenicity (trinary) | Non-required | 0.5623 | 56.23% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.4854 | 48.54% |
| Skin irritation | - | 0.6065 | 60.65% |
| Skin corrosion | - | 0.8756 | 87.56% |
| Ames mutagenesis | + | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6779 | 67.79% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5780 | 57.80% |
| Acute Oral Toxicity (c) | III | 0.6999 | 69.99% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.5277 | 52.77% |
| Thyroid receptor binding | + | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | + | 0.8623 | 86.23% |
| Aromatase binding | + | 0.6483 | 64.83% |
| PPAR gamma | + | 0.8761 | 87.61% |
| Honey bee toxicity | - | 0.8772 | 87.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.66% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.50% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.52% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.16% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.00% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.64% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.96% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.64% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.86% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.55% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.75% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.64% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.57% | 91.07% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.46% | 95.62% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.90% | 96.67% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.07% | 91.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.79% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.82% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.48% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.34% | 94.00% |
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 | 146682485 |
| LOTUS | LTS0027387 |
| wikiData | Q105223032 |