Pukeleimide E

Details

• Internal ID: aa884fc1-d379-49e7-8e49-42325553960c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
• IUPAC Name: (5E)-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methyl-3-methylidenepyrrolidin-2-one
• SMILES (Canonical): CN1C(=CC(=O)N2CC(=CC2=O)OC)CC(=C)C1=O
• SMILES (Isomeric): CN1/C(=C/C(=O)N2CC(=CC2=O)OC)/CC(=C)C1=O
• InChI: InChI=1S/C13H14N2O4/c1-8-4-9(14(2)13(8)18)5-11(16)15-7-10(19-3)6-12(15)17/h5-6H,1,4,7H2,2-3H3/b9-5+
• InChI Key: PKYAOXMLUVFBOB-WEVVVXLNSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₄
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.09535693 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• (5E)-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methyl-3-methylidenepyrrolidin-2-one
• (5E)-5-(2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene)-1-methyl-3-methylidenepyrrolidin-2-one
• RefChem:177180
• CHEBI:199181
• DTXSID301046115
• 72362-21-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9279	92.79%
Caco-2	+	0.8690	86.90%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7064	70.64%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9272	92.72%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8484	84.84%
P-glycoprotein inhibitior	-	0.8922	89.22%
P-glycoprotein substrate	-	0.7858	78.58%
CYP3A4 substrate	+	0.5420	54.20%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.9544	95.44%
CYP2C9 inhibition	-	0.7721	77.21%
CYP2C19 inhibition	-	0.6553	65.53%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.7524	75.24%
CYP2C8 inhibition	-	0.8921	89.21%
CYP inhibitory promiscuity	-	0.8852	88.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5298	52.98%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.8276	82.76%
Skin irritation	-	0.7758	77.58%
Skin corrosion	-	0.9259	92.59%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6133	61.33%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8683	86.83%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6963	69.63%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	-	0.5996	59.96%
Androgen receptor binding	+	0.5456	54.56%
Thyroid receptor binding	-	0.7201	72.01%
Glucocorticoid receptor binding	-	0.5403	54.03%
Aromatase binding	+	0.5839	58.39%
PPAR gamma	-	0.5362	53.62%
Honey bee toxicity	-	0.8410	84.10%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

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	96.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.98%	85.14%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.65%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23247771
• LOTUS: LTS0184916
• wikiData: Q75064714