2-(3-Methoxy-3,7-dimethylocta-1,6-dienyl)benzene-1,4-diol
| Internal ID | 3f9cd191-4685-4648-8fbe-55d1d2255780 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 2-(3-methoxy-3,7-dimethylocta-1,6-dienyl)benzene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O3/c1-13(2)6-5-10-17(3,20-4)11-9-14-12-15(18)7-8-16(14)19/h6-9,11-12,18-19H,5,10H2,1-4H3 |
| InChI Key | QUPBFABSSBYELF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O3 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8787 | 87.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8151 | 81.51% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8711 | 87.11% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6591 | 65.91% |
| P-glycoprotein inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein substrate | - | 0.7994 | 79.94% |
| CYP3A4 substrate | - | 0.5186 | 51.86% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.6919 | 69.19% |
| CYP3A4 inhibition | - | 0.5202 | 52.02% |
| CYP2C9 inhibition | + | 0.5115 | 51.15% |
| CYP2C19 inhibition | + | 0.6008 | 60.08% |
| CYP2D6 inhibition | - | 0.8145 | 81.45% |
| CYP1A2 inhibition | + | 0.5181 | 51.81% |
| CYP2C8 inhibition | + | 0.4876 | 48.76% |
| CYP inhibitory promiscuity | + | 0.5748 | 57.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7425 | 74.25% |
| Carcinogenicity (trinary) | Non-required | 0.6215 | 62.15% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.5224 | 52.24% |
| Skin irritation | - | 0.6400 | 64.00% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6857 | 68.57% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | + | 0.6229 | 62.29% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5458 | 54.58% |
| Acute Oral Toxicity (c) | III | 0.7903 | 79.03% |
| Estrogen receptor binding | + | 0.8910 | 89.10% |
| Androgen receptor binding | - | 0.5067 | 50.67% |
| Thyroid receptor binding | + | 0.7399 | 73.99% |
| Glucocorticoid receptor binding | + | 0.6399 | 63.99% |
| Aromatase binding | + | 0.5962 | 59.62% |
| PPAR gamma | + | 0.7120 | 71.20% |
| Honey bee toxicity | - | 0.7870 | 78.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9680 | 96.80% |
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 | 98.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.37% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.26% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.71% | 98.35% |
| CHEMBL3194 | P02766 | Transthyretin | 81.72% | 90.71% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.67% | 80.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.67% | 95.56% |
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 | 85401771 |
| LOTUS | LTS0049299 |
| wikiData | Q105228330 |