2-(3,7-Dimethylocta-2,6-dienyl)cyclohexa-2,5-diene-1,4-dione
| Internal ID | 7326afeb-dfed-4628-9cce-0691764f98e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-(3,7-dimethylocta-2,6-dienyl)cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC(=CCCC(=CCC1=CC(=O)C=CC1=O)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC1=CC(=O)C=CC1=O)C)C |
| InChI | InChI=1S/C16H20O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11H,4,6,8H2,1-3H3 |
| InChI Key | GAJSCEURGWVNBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O2 |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.9431 | 94.31% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9244 | 92.44% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7232 | 72.32% |
| P-glycoprotein inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein substrate | - | 0.9211 | 92.11% |
| CYP3A4 substrate | - | 0.5534 | 55.34% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.9101 | 91.01% |
| CYP2C9 inhibition | - | 0.6945 | 69.45% |
| CYP2C19 inhibition | - | 0.6987 | 69.87% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.5676 | 56.76% |
| CYP2C8 inhibition | - | 0.9604 | 96.04% |
| CYP inhibitory promiscuity | - | 0.7179 | 71.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.8994 | 89.94% |
| Eye irritation | - | 0.5334 | 53.34% |
| Skin irritation | + | 0.5993 | 59.93% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6655 | 66.55% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | + | 0.8567 | 85.67% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6053 | 60.53% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4583 | 45.83% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | - | 0.5949 | 59.49% |
| Androgen receptor binding | - | 0.5846 | 58.46% |
| Thyroid receptor binding | - | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | + | 0.5828 | 58.28% |
| Aromatase binding | - | 0.6223 | 62.23% |
| PPAR gamma | + | 0.6703 | 67.03% |
| Honey bee toxicity | - | 0.9313 | 93.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 91.39% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.77% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.37% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.54% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.83% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.30% | 90.17% |
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 | 331519 |
| LOTUS | LTS0273800 |
| wikiData | Q105005446 |