Penazaphilone E
| Internal ID | 1d7bdc55-c4a7-4df4-8f85-51f068d6af27 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6-hydroxy-7-methyl-8-oxoisoquinolin-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24ClNO4/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-23-15)19(25)21(5,27-14(4)24)20(26)18(16)22/h7-12,26H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1 |
| InChI Key | TYTKCJXGLSJWJW-SGAXEVNMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24ClNO4 |
| Molecular Weight | 389.90 g/mol |
| Exact Mass | 389.1393859 g/mol |
| Topological Polar Surface Area (TPSA) | 76.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6-hydroxy-7-methyl-8-oxoisoquinolin-7-yl] acetate |
| ((7R)-5-chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl)-6-hydroxy-7-methyl-8-oxoisoquinolin-7-yl) acetate |
| (7R)-5-Chloro-3-((1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl)-6-hydroxy-7-methyl-8-oxo-7,8-dihydroisoquinolin-7-yl acetic acid |
| (7R)-5-Chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6-hydroxy-7-methyl-8-oxo-7,8-dihydroisoquinolin-7-yl acetic acid |
| RefChem:170756 |
| CHEBI:207152 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.5897 | 58.97% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5217 | 52.17% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8225 | 82.25% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8999 | 89.99% |
| P-glycoprotein inhibitior | - | 0.6098 | 60.98% |
| P-glycoprotein substrate | - | 0.6851 | 68.51% |
| CYP3A4 substrate | + | 0.6347 | 63.47% |
| CYP2C9 substrate | - | 0.5885 | 58.85% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8884 | 88.84% |
| CYP2C9 inhibition | - | 0.6382 | 63.82% |
| CYP2C19 inhibition | - | 0.5169 | 51.69% |
| CYP2D6 inhibition | - | 0.8327 | 83.27% |
| CYP1A2 inhibition | - | 0.5319 | 53.19% |
| CYP2C8 inhibition | + | 0.7042 | 70.42% |
| CYP inhibitory promiscuity | + | 0.6366 | 63.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7898 | 78.98% |
| Carcinogenicity (trinary) | Danger | 0.4305 | 43.05% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9651 | 96.51% |
| Skin irritation | - | 0.7469 | 74.69% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6940 | 69.40% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7993 | 79.93% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7077 | 70.77% |
| Acute Oral Toxicity (c) | III | 0.6196 | 61.96% |
| Estrogen receptor binding | + | 0.8279 | 82.79% |
| Androgen receptor binding | + | 0.6834 | 68.34% |
| Thyroid receptor binding | + | 0.6876 | 68.76% |
| Glucocorticoid receptor binding | + | 0.6550 | 65.50% |
| Aromatase binding | + | 0.6634 | 66.34% |
| PPAR gamma | + | 0.8456 | 84.56% |
| Honey bee toxicity | - | 0.8648 | 86.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.23% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.84% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.78% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.26% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.45% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.12% | 99.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.64% | 92.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.45% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.40% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.64% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.29% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.83% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.42% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.39% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136205911 |
| LOTUS | LTS0013947 |
| wikiData | Q105267726 |