5-Chlorounguinolic acid
| Internal ID | ef662667-415d-4d7e-88b5-3dff0eeda6f3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-[6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylphenoxy]-3-chloro-4-hydroxy-2-methylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19ClO6/c1-5-8(2)11-6-12(21)9(3)17(23)18(11)26-14-7-13(22)16(20)10(4)15(14)19(24)25/h5-7,21-23H,1-4H3,(H,24,25)/b8-5+ |
| InChI Key | VLNUYJUOTGDBOM-VMPITWQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H19ClO6 |
| Molecular Weight | 378.80 g/mol |
| Exact Mass | 378.0870160 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | + | 0.6665 | 66.65% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8186 | 81.86% |
| OATP2B1 inhibitior | - | 0.5609 | 56.09% |
| OATP1B1 inhibitior | + | 0.8127 | 81.27% |
| OATP1B3 inhibitior | + | 0.8552 | 85.52% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9013 | 90.13% |
| P-glycoprotein inhibitior | - | 0.7945 | 79.45% |
| P-glycoprotein substrate | - | 0.8799 | 87.99% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.9050 | 90.50% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | + | 0.5988 | 59.88% |
| CYP2C19 inhibition | + | 0.6273 | 62.73% |
| CYP2D6 inhibition | - | 0.8426 | 84.26% |
| CYP1A2 inhibition | + | 0.5180 | 51.80% |
| CYP2C8 inhibition | + | 0.6313 | 63.13% |
| CYP inhibitory promiscuity | + | 0.7945 | 79.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7011 | 70.11% |
| Carcinogenicity (trinary) | Danger | 0.4989 | 49.89% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | + | 0.5272 | 52.72% |
| Skin irritation | - | 0.6897 | 68.97% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6378 | 63.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8008 | 80.08% |
| Micronuclear | + | 0.6448 | 64.48% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | + | 0.4728 | 47.28% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | III | 0.5489 | 54.89% |
| Estrogen receptor binding | + | 0.9319 | 93.19% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.7808 | 78.08% |
| Aromatase binding | + | 0.6777 | 67.77% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.8842 | 88.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7534 | 75.34% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.46% | 83.82% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.40% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.11% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 94.93% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.22% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.99% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.97% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.90% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.16% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 85.68% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.54% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.07% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.08% | 94.45% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 83.06% | 91.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.11% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.78% | 94.00% |
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 | 146684020 |
| LOTUS | LTS0235594 |
| wikiData | Q105288530 |