Dihydrofumigatin
| Internal ID | 793b45ad-7c32-4687-911c-b385347fad9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones > Ubiquinols |
| IUPAC Name | 3-methoxy-6-methylbenzene-1,2,4-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10O4/c1-4-3-5(9)8(12-2)7(11)6(4)10/h3,9-11H,1-2H3 |
| InChI Key | FBRSHCVRTNPNES-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| fumigatol |
| 3-methoxy-6-methyl-1 ,2,4-benzenetriol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8898 | 88.98% |
| Caco-2 | - | 0.7212 | 72.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7148 | 71.48% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9821 | 98.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein substrate | - | 0.9875 | 98.75% |
| CYP3A4 substrate | - | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | + | 0.3565 | 35.65% |
| CYP3A4 inhibition | - | 0.8345 | 83.45% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.8796 | 87.96% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.6226 | 62.26% |
| CYP2C8 inhibition | - | 0.8463 | 84.63% |
| CYP inhibitory promiscuity | - | 0.7437 | 74.37% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8163 | 81.63% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.5981 | 59.81% |
| Eye irritation | + | 0.8582 | 85.82% |
| Skin irritation | + | 0.6257 | 62.57% |
| Skin corrosion | - | 0.5094 | 50.94% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7300 | 73.00% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6756 | 67.56% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8063 | 80.63% |
| Acute Oral Toxicity (c) | III | 0.7901 | 79.01% |
| Estrogen receptor binding | - | 0.5781 | 57.81% |
| Androgen receptor binding | - | 0.5949 | 59.49% |
| Thyroid receptor binding | - | 0.5947 | 59.47% |
| Glucocorticoid receptor binding | - | 0.6082 | 60.82% |
| Aromatase binding | - | 0.8436 | 84.36% |
| PPAR gamma | - | 0.6778 | 67.78% |
| Honey bee toxicity | - | 0.9666 | 96.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7755 | 77.55% |
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 | 96.81% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.33% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.51% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.73% | 90.00% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 80.96% | 95.70% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.51% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25244596 |
| LOTUS | LTS0264090 |
| wikiData | Q104992844 |