Cordeauxione
| Internal ID | 917fde06-e875-4845-88de-1abb28d3a6de |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 7-acetyl-2,5,8-trihydroxy-3-methoxy-6-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12O7/c1-4-6(5(2)15)10(17)8-7(9(4)16)12(19)14(21-3)13(20)11(8)18/h16-17,20H,1-3H3 |
| InChI Key | HDONWISMQRNHDA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H12O7 |
| Molecular Weight | 292.24 g/mol |
| Exact Mass | 292.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| Cordeauxiaquinone |
| CHEBI:174773 |
| 7-Acetyl-2,5,8-trihydroxy-3-methoxy-6-methyl-1,4-naphthoquinone |
| 7-acetyl-2,5,8-trihydroxy-3-methoxy-6-methylnaphthalene-1,4-dione |
| 2-Acetyl-4,7,8-trihydroxy-6-methoxy-3-methyl-1,5-naphthalenedione, 9CI |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5140 | 51.40% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7392 | 73.92% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.9264 | 92.64% |
| CYP3A4 substrate | - | 0.5256 | 52.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.6391 | 63.91% |
| CYP2C9 inhibition | - | 0.6551 | 65.51% |
| CYP2C19 inhibition | - | 0.5878 | 58.78% |
| CYP2D6 inhibition | - | 0.7750 | 77.50% |
| CYP1A2 inhibition | + | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.7899 | 78.99% |
| CYP inhibitory promiscuity | + | 0.6251 | 62.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9056 | 90.56% |
| Carcinogenicity (trinary) | Non-required | 0.5166 | 51.66% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | + | 0.7769 | 77.69% |
| Skin irritation | - | 0.6010 | 60.10% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6627 | 66.27% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7527 | 75.27% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6899 | 68.99% |
| Acute Oral Toxicity (c) | II | 0.5657 | 56.57% |
| Estrogen receptor binding | + | 0.5766 | 57.66% |
| Androgen receptor binding | - | 0.7854 | 78.54% |
| Thyroid receptor binding | - | 0.7400 | 74.00% |
| Glucocorticoid receptor binding | - | 0.6078 | 60.78% |
| Aromatase binding | - | 0.6871 | 68.71% |
| PPAR gamma | - | 0.5988 | 59.88% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 93.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.98% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.34% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.12% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.23% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.40% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136247467 |
| LOTUS | LTS0016882 |
| wikiData | Q105026466 |