6-Ethyl-5,7,8-trihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione
| Internal ID | 271bac95-ae07-44fa-8498-c8eb92b284cb |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 6-ethyl-5,7,8-trihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | CCC1=C(C2=C(C(=C1O)O)C(=O)C(=C(C2=O)C)OC)O |
| SMILES (Isomeric) | CCC1=C(C2=C(C(=C1O)O)C(=O)C(=C(C2=O)C)OC)O |
| InChI | InChI=1S/C14H14O6/c1-4-6-10(16)7-8(12(18)11(6)17)13(19)14(20-3)5(2)9(7)15/h16-18H,4H2,1-3H3 |
| InChI Key | ZGUVSPWAPHXUNM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H14O6 |
| Molecular Weight | 278.26 g/mol |
| Exact Mass | 278.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 6-ethyl-5,7,8-trihydroxy-2-methoxy-3-methylnaphthalene-1,4-dione |
| 6-Methylcristazarin |
| DTXSID40775689 |
| 3-ethyl-2,5,8-trihydroxy-7-methoxy-6-methyl-1,4-naphthoquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | + | 0.5055 | 50.55% |
| Blood Brain Barrier | - | 0.6101 | 61.01% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6104 | 61.04% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8338 | 83.38% |
| OATP1B3 inhibitior | + | 0.9481 | 94.81% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein inhibitior | - | 0.8693 | 86.93% |
| P-glycoprotein substrate | - | 0.9455 | 94.55% |
| CYP3A4 substrate | - | 0.5737 | 57.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8268 | 82.68% |
| CYP3A4 inhibition | - | 0.7267 | 72.67% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6392 | 63.92% |
| CYP2D6 inhibition | - | 0.7140 | 71.40% |
| CYP1A2 inhibition | + | 0.7261 | 72.61% |
| CYP2C8 inhibition | - | 0.8352 | 83.52% |
| CYP inhibitory promiscuity | + | 0.6765 | 67.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9297 | 92.97% |
| Carcinogenicity (trinary) | Non-required | 0.6382 | 63.82% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.8648 | 86.48% |
| Skin irritation | - | 0.7105 | 71.05% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5454 | 54.54% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.5717 | 57.17% |
| skin sensitisation | - | 0.7102 | 71.02% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5945 | 59.45% |
| Acute Oral Toxicity (c) | III | 0.4439 | 44.39% |
| Estrogen receptor binding | + | 0.7073 | 70.73% |
| Androgen receptor binding | - | 0.6055 | 60.55% |
| Thyroid receptor binding | - | 0.7605 | 76.05% |
| Glucocorticoid receptor binding | + | 0.6072 | 60.72% |
| Aromatase binding | - | 0.5893 | 58.93% |
| PPAR gamma | - | 0.5657 | 56.57% |
| Honey bee toxicity | - | 0.9523 | 95.23% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.17% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.61% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.55% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.35% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.35% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
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 | 71349854 |
| LOTUS | LTS0089542 |
| wikiData | Q77495085 |