1-Hydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)quinolin-4-one
| Internal ID | 884684af-e304-4beb-9434-8f5598669c17 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-hydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,6,10-trienyl)quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3 |
| InChI Key | FIHXCHBEHLCXEG-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H33NO2 |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.251129295 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.6478 | 64.78% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6489 | 64.89% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | + | 0.7697 | 76.97% |
| P-glycoprotein substrate | - | 0.8544 | 85.44% |
| CYP3A4 substrate | + | 0.5754 | 57.54% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.5707 | 57.07% |
| CYP2C9 inhibition | - | 0.6371 | 63.71% |
| CYP2C19 inhibition | - | 0.5267 | 52.67% |
| CYP2D6 inhibition | - | 0.7722 | 77.22% |
| CYP1A2 inhibition | + | 0.5709 | 57.09% |
| CYP2C8 inhibition | - | 0.7895 | 78.95% |
| CYP inhibitory promiscuity | + | 0.7598 | 75.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8413 | 84.13% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7856 | 78.56% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7053 | 70.53% |
| Nephrotoxicity | - | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | - | 0.4899 | 48.99% |
| Thyroid receptor binding | + | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | + | 0.8067 | 80.67% |
| Aromatase binding | + | 0.8037 | 80.37% |
| PPAR gamma | + | 0.8638 | 86.38% |
| Honey bee toxicity | - | 0.8999 | 89.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 97.45% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.49% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.65% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.13% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.49% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.22% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.55% | 85.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.30% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.24% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.53% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130112 |
| LOTUS | LTS0118259 |
| wikiData | Q104995712 |