1-Hydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,4,6,10-tetraenyl)quinolin-4-one
| Internal ID | eb3c982e-af09-487c-bf2a-83cec0e294c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-hydroxy-2-methyl-3-(3,7,11-trimethyldodeca-2,4,6,10-tetraenyl)quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31NO2/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/h6-7,9-10,12-16,28H,8,11,17H2,1-5H3 |
| InChI Key | LXSZHPRNQHLUID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31NO2 |
| Molecular Weight | 377.50 g/mol |
| Exact Mass | 377.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.6879 | 68.79% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6589 | 65.89% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9266 | 92.66% |
| P-glycoprotein inhibitior | + | 0.7323 | 73.23% |
| P-glycoprotein substrate | - | 0.7340 | 73.40% |
| CYP3A4 substrate | + | 0.6269 | 62.69% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.6985 | 69.85% |
| CYP2C9 inhibition | - | 0.6245 | 62.45% |
| CYP2C19 inhibition | - | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.7686 | 76.86% |
| CYP1A2 inhibition | + | 0.6141 | 61.41% |
| CYP2C8 inhibition | - | 0.6549 | 65.49% |
| CYP inhibitory promiscuity | + | 0.7692 | 76.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4894 | 48.94% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7766 | 77.66% |
| Skin corrosion | - | 0.9101 | 91.01% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8225 | 82.25% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.7767 | 77.67% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6928 | 69.28% |
| Nephrotoxicity | - | 0.6415 | 64.15% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | + | 0.9037 | 90.37% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7139 | 71.39% |
| Glucocorticoid receptor binding | + | 0.8051 | 80.51% |
| Aromatase binding | + | 0.8411 | 84.11% |
| PPAR gamma | + | 0.8729 | 87.29% |
| Honey bee toxicity | - | 0.8925 | 89.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 | 97.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.69% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.35% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.26% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.31% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.91% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.71% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.21% | 92.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.20% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.11% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75291529 |
| LOTUS | LTS0037532 |
| wikiData | Q104171434 |