4,5,7-Trihydroxy-3-methoxynaphthalene-1,2-dione
| Internal ID | f1334ee1-45db-4e37-9262-849319f1525c |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2,5,7-trihydroxy-3-methoxynaphthalene-1,4-dione |
| SMILES (Canonical) | COC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)O |
| InChI | InChI=1S/C11H8O6/c1-17-11-9(15)7-5(8(14)10(11)16)2-4(12)3-6(7)13/h2-3,12-13,16H,1H3 |
| InChI Key | GCOUGDABXORZIB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H8O6 |
| Molecular Weight | 236.18 g/mol |
| Exact Mass | 236.03208797 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 62574-10-1 |
| DTXSID00807339 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.7120 | 71.20% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6221 | 62.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9404 | 94.04% |
| OATP1B3 inhibitior | + | 0.9737 | 97.37% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.9720 | 97.20% |
| CYP3A4 substrate | - | 0.5303 | 53.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.5901 | 59.01% |
| CYP2C9 inhibition | + | 0.8735 | 87.35% |
| CYP2C19 inhibition | + | 0.5493 | 54.93% |
| CYP2D6 inhibition | - | 0.7808 | 78.08% |
| CYP1A2 inhibition | + | 0.9077 | 90.77% |
| CYP2C8 inhibition | - | 0.7927 | 79.27% |
| CYP inhibitory promiscuity | + | 0.7789 | 77.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9036 | 90.36% |
| Carcinogenicity (trinary) | Non-required | 0.5271 | 52.71% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | + | 0.9678 | 96.78% |
| Skin irritation | + | 0.5445 | 54.45% |
| Skin corrosion | - | 0.8739 | 87.39% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7758 | 77.58% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.6254 | 62.54% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.7197 | 71.97% |
| Acute Oral Toxicity (c) | III | 0.4470 | 44.70% |
| Estrogen receptor binding | + | 0.7390 | 73.90% |
| Androgen receptor binding | - | 0.5476 | 54.76% |
| Thyroid receptor binding | - | 0.7564 | 75.64% |
| Glucocorticoid receptor binding | + | 0.7258 | 72.58% |
| Aromatase binding | - | 0.5328 | 53.28% |
| PPAR gamma | - | 0.6112 | 61.12% |
| Honey bee toxicity | - | 0.8743 | 87.43% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 | 95.62% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.86% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.86% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.54% | 96.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.33% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.95% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.11% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.26% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.99% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136270955 |
| LOTUS | LTS0123973 |
| wikiData | Q105006382 |