Perquinoline A
| Internal ID | d8323fd2-031d-4826-8605-0d39d5ac727d |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 4-[(10-amino-10-benzyl-7,9,10a-trihydroxy-3-oxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinoline-5-carbonyl)amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H27N3O7/c25-23(13-14-5-2-1-3-6-14)20-16(11-15(28)12-17(20)29)21(22(33)26-10-4-7-19(31)32)27-18(30)8-9-24(23,27)34/h1-3,5-6,11-12,21,28-29,34H,4,7-10,13,25H2,(H,26,33)(H,31,32) |
| InChI Key | CDFQOHHGTNUFPU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H27N3O7 |
| Molecular Weight | 469.50 g/mol |
| Exact Mass | 469.18490021 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| CHEBI:156391 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4749 | 47.49% |
| Caco-2 | - | 0.9131 | 91.31% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4304 | 43.04% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7642 | 76.42% |
| P-glycoprotein inhibitior | - | 0.4605 | 46.05% |
| P-glycoprotein substrate | + | 0.6271 | 62.71% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.9779 | 97.79% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.9074 | 90.74% |
| CYP2D6 inhibition | - | 0.7912 | 79.12% |
| CYP1A2 inhibition | - | 0.8745 | 87.45% |
| CYP2C8 inhibition | + | 0.6802 | 68.02% |
| CYP inhibitory promiscuity | - | 0.9373 | 93.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6401 | 64.01% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9728 | 97.28% |
| Skin irritation | - | 0.7827 | 78.27% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6356 | 63.56% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5899 | 58.99% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8696 | 86.96% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | + | 0.8281 | 82.81% |
| Androgen receptor binding | + | 0.7689 | 76.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7085 | 70.85% |
| Aromatase binding | + | 0.6602 | 66.02% |
| PPAR gamma | + | 0.7437 | 74.37% |
| Honey bee toxicity | - | 0.8465 | 84.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7095 | 70.95% |
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 | 99.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.34% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.05% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.27% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.70% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.35% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.28% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 85.10% | 97.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.72% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.98% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.74% | 92.67% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.54% | 98.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
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 | 146682170 |
| LOTUS | LTS0248508 |
| wikiData | Q104954390 |