3-Methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate
| Internal ID | 3cce76a7-ca76-4114-9f0d-0099e89ad7c5 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives |
| IUPAC Name | 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate |
| SMILES (Canonical) | CC(=CCOC1=CC=CC2=C1N=C(C=C2OC)C(=O)OCC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=CC2=C1N=C(C=C2OC)C(=O)OCC=C(C)C)C |
| InChI | InChI=1S/C21H25NO4/c1-14(2)9-11-25-18-8-6-7-16-19(24-5)13-17(22-20(16)18)21(23)26-12-10-15(3)4/h6-10,13H,11-12H2,1-5H3 |
| InChI Key | PBLQSFOIWOTFNY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H25NO4 |
| Molecular Weight | 355.40 g/mol |
| Exact Mass | 355.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 57.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| Ppc-1, MitoUncoupler |
| 1245818-17-0 |
| 3-methylbut-2-enyl 4-methoxy-8-(3-methylbut-2-enoxy)quinoline-2-carboxylate |
| orb1706775 |
| CHEMBL3355920 |
| SCHEMBL20530496 |
| SCHEMBL29353305 |
| SCHEMBL29606270 |
| GLXC-05589 |
| AKOS040742438 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.7648 | 76.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9638 | 96.38% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.8386 | 83.86% |
| P-glycoprotein substrate | - | 0.7618 | 76.18% |
| CYP3A4 substrate | + | 0.5803 | 58.03% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | + | 0.5223 | 52.23% |
| CYP2C9 inhibition | - | 0.5641 | 56.41% |
| CYP2C19 inhibition | + | 0.5528 | 55.28% |
| CYP2D6 inhibition | - | 0.7633 | 76.33% |
| CYP1A2 inhibition | + | 0.7593 | 75.93% |
| CYP2C8 inhibition | + | 0.5298 | 52.98% |
| CYP inhibitory promiscuity | + | 0.8169 | 81.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6455 | 64.55% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.5410 | 54.10% |
| Skin irritation | - | 0.8306 | 83.06% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6574 | 65.74% |
| Micronuclear | + | 0.5474 | 54.74% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8425 | 84.25% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | III | 0.6876 | 68.76% |
| Estrogen receptor binding | + | 0.8403 | 84.03% |
| Androgen receptor binding | + | 0.6169 | 61.69% |
| Thyroid receptor binding | + | 0.7493 | 74.93% |
| Glucocorticoid receptor binding | + | 0.8817 | 88.17% |
| Aromatase binding | + | 0.6799 | 67.99% |
| PPAR gamma | + | 0.7355 | 73.55% |
| Honey bee toxicity | - | 0.9281 | 92.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 0.9046 | 90.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.88% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.35% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.53% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.83% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.98% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.58% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.50% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.22% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.91% | 94.73% |
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 | 46910769 |
| LOTUS | LTS0235935 |
| wikiData | Q75062096 |