Pukeleimide A

Details

• Internal ID: b8236880-a95f-4ddf-b86a-95ef2e19466a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
• IUPAC Name: (5E)-3-(hydroxymethyl)-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrol-2-one
• InChI: InChI=1S/C13H14N2O5/c1-14-9(3-8(7-16)13(14)19)4-11(17)15-6-10(20-2)5-12(15)18/h3-5,16H,6-7H2,1-2H3/b9-4+
• InChI Key: ZNJVDXPVBMPLNR-RUDMXATFSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₅
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.09027155 g/mol
• Topological Polar Surface Area (TPSA): 87.20 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.84
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• DTXSID001046180
• 72362-17-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8273	82.73%
Caco-2	+	0.7072	70.72%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7466	74.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7690	76.90%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.7164	71.64%
CYP3A4 substrate	+	0.5323	53.23%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	-	0.9431	94.31%
CYP2C9 inhibition	-	0.7675	76.75%
CYP2C19 inhibition	-	0.7163	71.63%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.8333	83.33%
CYP2C8 inhibition	-	0.9019	90.19%
CYP inhibitory promiscuity	-	0.9086	90.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5131	51.31%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.7454	74.54%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	+	0.6346	63.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7426	74.26%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5443	54.43%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8238	82.38%
Acute Oral Toxicity (c)	III	0.5861	58.61%
Estrogen receptor binding	+	0.5754	57.54%
Androgen receptor binding	+	0.5373	53.73%
Thyroid receptor binding	-	0.6353	63.53%
Glucocorticoid receptor binding	+	0.7082	70.82%
Aromatase binding	+	0.6172	61.72%
PPAR gamma	+	0.6666	66.66%
Honey bee toxicity	-	0.9129	91.29%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.8363	83.63%

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	98.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.51%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	88.23%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.69%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.82%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.65%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.98%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.68%	86.92%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.40%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6506028
• LOTUS: LTS0087471
• wikiData: Q75063858