Pukeleimide C
| Internal ID | 9701a633-e59c-4f6d-a4be-18143671fb5d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides |
| IUPAC Name | (5E)-3-hydroxy-3-(methoxymethyl)-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18N2O6/c1-15-9(6-14(20,8-21-2)13(15)19)4-11(17)16-7-10(22-3)5-12(16)18/h4-5,20H,6-8H2,1-3H3/b9-4+ |
| InChI Key | GVPMLCNQCGYKQV-RUDMXATFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H18N2O6 |
| Molecular Weight | 310.30 g/mol |
| Exact Mass | 310.11648630 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8392 | 83.92% |
| Caco-2 | + | 0.7926 | 79.26% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5539 | 55.39% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9102 | 91.02% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4756 | 47.56% |
| P-glycoprotein inhibitior | - | 0.8419 | 84.19% |
| P-glycoprotein substrate | - | 0.6408 | 64.08% |
| CYP3A4 substrate | + | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.8666 | 86.66% |
| CYP2D6 inhibition | - | 0.9254 | 92.54% |
| CYP1A2 inhibition | - | 0.8947 | 89.47% |
| CYP2C8 inhibition | - | 0.8564 | 85.64% |
| CYP inhibitory promiscuity | - | 0.9795 | 97.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4623 | 46.23% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6054 | 60.54% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5336 | 53.36% |
| skin sensitisation | - | 0.8387 | 83.87% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6398 | 63.98% |
| Acute Oral Toxicity (c) | III | 0.5962 | 59.62% |
| Estrogen receptor binding | + | 0.6673 | 66.73% |
| Androgen receptor binding | + | 0.6397 | 63.97% |
| Thyroid receptor binding | - | 0.5060 | 50.60% |
| Glucocorticoid receptor binding | + | 0.6517 | 65.17% |
| Aromatase binding | + | 0.5759 | 57.59% |
| PPAR gamma | + | 0.5247 | 52.47% |
| Honey bee toxicity | - | 0.8633 | 86.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8288 | 82.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.05% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.67% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.71% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.98% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.35% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.43% | 82.69% |
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 | 23247769 |
| LOTUS | LTS0245572 |
| wikiData | Q77371364 |