Perquinoline C
| Internal ID | f596a8d6-0772-42b4-a2df-0abc35c20315 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 4-[(10-benzyl-7,9,10,10a-tetrahydroxy-3-oxo-2,5-dihydro-1H-pyrrolo[1,2-b]isoquinoline-5-carbonyl)amino]butanoic acid |
| SMILES (Canonical) | C1CC2(C(C3=C(C=C(C=C3O)O)C(N2C1=O)C(=O)NCCCC(=O)O)(CC4=CC=CC=C4)O)O |
| SMILES (Isomeric) | C1CC2(C(C3=C(C=C(C=C3O)O)C(N2C1=O)C(=O)NCCCC(=O)O)(CC4=CC=CC=C4)O)O |
| InChI | InChI=1S/C24H26N2O8/c27-15-11-16-20(17(28)12-15)23(33,13-14-5-2-1-3-6-14)24(34)9-8-18(29)26(24)21(16)22(32)25-10-4-7-19(30)31/h1-3,5-6,11-12,21,27-28,33-34H,4,7-10,13H2,(H,25,32)(H,30,31) |
| InChI Key | ZNSLKIGPUIPFNC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26N2O8 |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.16891579 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| CHEBI:156393 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4821 | 48.21% |
| Caco-2 | - | 0.8948 | 89.48% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5379 | 53.79% |
| OATP2B1 inhibitior | - | 0.5741 | 57.41% |
| OATP1B1 inhibitior | + | 0.8851 | 88.51% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7106 | 71.06% |
| P-glycoprotein inhibitior | - | 0.4855 | 48.55% |
| P-glycoprotein substrate | + | 0.6139 | 61.39% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.8001 | 80.01% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.7888 | 78.88% |
| CYP1A2 inhibition | - | 0.8301 | 83.01% |
| CYP2C8 inhibition | + | 0.6480 | 64.80% |
| CYP inhibitory promiscuity | - | 0.9285 | 92.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6603 | 66.03% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9582 | 95.82% |
| Skin irritation | - | 0.7697 | 76.97% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5837 | 58.37% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8041 | 80.41% |
| Acute Oral Toxicity (c) | III | 0.5963 | 59.63% |
| Estrogen receptor binding | + | 0.8040 | 80.40% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | - | 0.6002 | 60.02% |
| Glucocorticoid receptor binding | + | 0.6011 | 60.11% |
| Aromatase binding | + | 0.6158 | 61.58% |
| PPAR gamma | + | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.8317 | 83.17% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.6977 | 69.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.17% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.10% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.33% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.81% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.17% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.52% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 85.16% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.59% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.53% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.32% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.20% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.91% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.28% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682172 |
| LOTUS | LTS0126904 |
| wikiData | Q105380187 |