N-(4-Hydroxystyryl)-4,8-dihydroxyquinoline-2-carboxamide
| Internal ID | 3a61e288-f109-4152-b720-3249ce47499f |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxamides |
| IUPAC Name | 8-hydroxy-N-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-oxo-1H-quinoline-2-carboxamide |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)NC=CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)N/C=C/C3=CC=C(C=C3)O |
| InChI | InChI=1S/C18H14N2O4/c21-12-6-4-11(5-7-12)8-9-19-18(24)14-10-16(23)13-2-1-3-15(22)17(13)20-14/h1-10,21-22H,(H,19,24)(H,20,23)/b9-8+ |
| InChI Key | KWKWBUHGGDKPDV-CMDGGOBGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H14N2O4 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 98.70 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 8-Hydroxy-N-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-oxo-1H-quinoline-2-carboxamide |
| InChI=1/C18H14N2O4/c21-12-6-4-11(5-7-12)8-9-19-18(24)14-10-16(23)13-2-1-3-15(22)17(13)20-14/h1-10,21-22H,(H,19,24)(H,20,23)/b9-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9699 | 96.99% |
| Caco-2 | - | 0.6181 | 61.81% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5461 | 54.61% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6161 | 61.61% |
| P-glycoprotein inhibitior | - | 0.7618 | 76.18% |
| P-glycoprotein substrate | - | 0.7338 | 73.38% |
| CYP3A4 substrate | + | 0.5723 | 57.23% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8670 | 86.70% |
| CYP3A4 inhibition | - | 0.7269 | 72.69% |
| CYP2C9 inhibition | - | 0.6019 | 60.19% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.8878 | 88.78% |
| CYP1A2 inhibition | - | 0.5428 | 54.28% |
| CYP2C8 inhibition | + | 0.5588 | 55.88% |
| CYP inhibitory promiscuity | - | 0.8651 | 86.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8823 | 88.23% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.7881 | 78.81% |
| Skin irritation | - | 0.8215 | 82.15% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5758 | 57.58% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5166 | 51.66% |
| skin sensitisation | - | 0.9229 | 92.29% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7281 | 72.81% |
| Acute Oral Toxicity (c) | III | 0.6530 | 65.30% |
| Estrogen receptor binding | + | 0.9418 | 94.18% |
| Androgen receptor binding | + | 0.9292 | 92.92% |
| Thyroid receptor binding | + | 0.5422 | 54.22% |
| Glucocorticoid receptor binding | + | 0.9067 | 90.67% |
| Aromatase binding | + | 0.8595 | 85.95% |
| PPAR gamma | + | 0.8227 | 82.27% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4186 | 41.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.86% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.68% | 94.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 95.85% | 95.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.82% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.55% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.21% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.81% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.17% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.35% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.98% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.29% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.59% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.55% | 90.20% |
| CHEMBL210 | P07550 | Beta-2 adrenergic receptor | 82.41% | 96.90% |
| CHEMBL4531 | P17931 | Galectin-3 | 81.74% | 96.90% |
| CHEMBL3194 | P02766 | Transthyretin | 81.48% | 90.71% |
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 | 11666932 |
| LOTUS | LTS0009010 |
| wikiData | Q105146999 |