2-(Z)-undec-4-enyl-4-hydroxyquinoline
| Internal ID | 825a8946-bead-405a-815f-c29760884b44 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 2-[(Z)-undec-4-enyl]-1H-quinolin-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h7-8,11-12,14-16H,2-6,9-10,13H2,1H3,(H,21,22)/b8-7- |
| InChI Key | SSQJIUWSCJLTTP-FPLPWBNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H27NO |
| Molecular Weight | 297.40 g/mol |
| Exact Mass | 297.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 2-[(Z)-undec-4-enyl]-1H-quinolin-4-one |
| 2-((Z)-undec-4-enyl)-1H-quinolin-4-one |
| RefChem:84919 |
| CHEMBL4744401 |
| CHEBI:219132 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6589 | 65.89% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4344 | 43.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7631 | 76.31% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9142 | 91.42% |
| P-glycoprotein inhibitior | - | 0.4619 | 46.19% |
| P-glycoprotein substrate | - | 0.7638 | 76.38% |
| CYP3A4 substrate | + | 0.5534 | 55.34% |
| CYP2C9 substrate | + | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.7008 | 70.08% |
| CYP2C9 inhibition | - | 0.6681 | 66.81% |
| CYP2C19 inhibition | + | 0.5944 | 59.44% |
| CYP2D6 inhibition | - | 0.6839 | 68.39% |
| CYP1A2 inhibition | + | 0.8458 | 84.58% |
| CYP2C8 inhibition | - | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | + | 0.7806 | 78.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6823 | 68.23% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8025 | 80.25% |
| Skin irritation | - | 0.6942 | 69.42% |
| Skin corrosion | - | 0.8824 | 88.24% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8827 | 88.27% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5891 | 58.91% |
| skin sensitisation | - | 0.7796 | 77.96% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7106 | 71.06% |
| Acute Oral Toxicity (c) | III | 0.6618 | 66.18% |
| Estrogen receptor binding | + | 0.8954 | 89.54% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | + | 0.7188 | 71.88% |
| Glucocorticoid receptor binding | - | 0.4682 | 46.82% |
| Aromatase binding | + | 0.6984 | 69.84% |
| PPAR gamma | + | 0.8200 | 82.00% |
| Honey bee toxicity | - | 0.9742 | 97.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.98% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.91% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.01% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.76% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.68% | 91.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.23% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.05% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.83% | 89.63% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.15% | 93.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.59% | 98.59% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.49% | 91.81% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.27% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.20% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.94% | 89.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.29% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.75% | 98.75% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 83.55% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.10% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.94% | 96.09% |
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 | 139586265 |
| LOTUS | LTS0237407 |
| wikiData | Q77502618 |