Louisianin A
| Internal ID | 048a59ad-8c41-4374-ae75-228fc8c677ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 4-prop-2-enyl-6,7-dihydro-2H-cyclopenta[c]pyridine-1,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H11NO2/c1-2-3-7-6-12-11(14)8-4-5-9(13)10(7)8/h2,6H,1,3-5H2,(H,12,14) |
| InChI Key | WHKQLFRGMDYOMK-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H11NO2 |
| Molecular Weight | 189.21 g/mol |
| Exact Mass | 189.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4-Prop-2-enyl-6,7-dihydro-2H-cyclopenta[c]pyridine-1,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.6616 | 66.16% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7191 | 71.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8270 | 82.70% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.9592 | 95.92% |
| CYP3A4 substrate | - | 0.6203 | 62.03% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8394 | 83.94% |
| CYP3A4 inhibition | - | 0.7699 | 76.99% |
| CYP2C9 inhibition | - | 0.7805 | 78.05% |
| CYP2C19 inhibition | - | 0.6335 | 63.35% |
| CYP2D6 inhibition | - | 0.8856 | 88.56% |
| CYP1A2 inhibition | + | 0.6612 | 66.12% |
| CYP2C8 inhibition | - | 0.9227 | 92.27% |
| CYP inhibitory promiscuity | - | 0.6722 | 67.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6187 | 61.87% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.6136 | 61.36% |
| Skin irritation | - | 0.7842 | 78.42% |
| Skin corrosion | - | 0.9526 | 95.26% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5755 | 57.55% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7768 | 77.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5792 | 57.92% |
| Acute Oral Toxicity (c) | III | 0.6740 | 67.40% |
| Estrogen receptor binding | - | 0.8628 | 86.28% |
| Androgen receptor binding | - | 0.7554 | 75.54% |
| Thyroid receptor binding | - | 0.6437 | 64.37% |
| Glucocorticoid receptor binding | - | 0.6417 | 64.17% |
| Aromatase binding | - | 0.6598 | 65.98% |
| PPAR gamma | - | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.7720 | 77.20% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6591 | 65.91% |
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 | 95.46% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.96% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.38% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.91% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.52% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.74% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.86% | 96.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.81% | 95.51% |
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 | 10219744 |
| LOTUS | LTS0086003 |
| wikiData | Q105305386 |