Pukeleimide G

Details

• Internal ID: a4c11162-4b59-47b1-8d4c-c1ea8f474ae1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
• IUPAC Name: (5E)-3-(methoxymethyl)-5-[2-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-2-oxoethylidene]-1-methylpyrrol-2-one
• SMILES (Canonical): CN1C(=CC(=O)N2CC(=CC2=O)OC)C=C(C1=O)COC
• SMILES (Isomeric): CN1/C(=C/C(=O)N2CC(=CC2=O)OC)/C=C(C1=O)COC
• InChI: InChI=1S/C14H16N2O5/c1-15-10(4-9(8-20-2)14(15)19)5-12(17)16-7-11(21-3)6-13(16)18/h4-6H,7-8H2,1-3H3/b10-5+
• InChI Key: WIKPEERQBVZRIY-BJMVGYQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆N₂O₅
• Molecular Weight: 292.29 g/mol
• Exact Mass: 292.10592162 g/mol
• Topological Polar Surface Area (TPSA): 76.20 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -0.19
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• DTXSID901046151
• 72362-23-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8945	89.45%
Caco-2	+	0.7715	77.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6656	66.56%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9258	92.58%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6318	63.18%
P-glycoprotein inhibitior	-	0.8853	88.53%
P-glycoprotein substrate	-	0.6911	69.11%
CYP3A4 substrate	+	0.5542	55.42%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.9130	91.30%
CYP2C9 inhibition	-	0.8538	85.38%
CYP2C19 inhibition	-	0.7487	74.87%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.8234	82.34%
CYP2C8 inhibition	-	0.8288	82.88%
CYP inhibitory promiscuity	-	0.9256	92.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4520	45.20%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9505	95.05%
Skin irritation	-	0.7687	76.87%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	+	0.6146	61.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5575	55.75%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6066	60.66%
skin sensitisation	-	0.8456	84.56%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7675	76.75%
Acute Oral Toxicity (c)	III	0.5826	58.26%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5816	58.16%
Thyroid receptor binding	-	0.6673	66.73%
Glucocorticoid receptor binding	+	0.7560	75.60%
Aromatase binding	+	0.5905	59.05%
PPAR gamma	-	0.6156	61.56%
Honey bee toxicity	-	0.8804	88.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.6099	60.99%

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	98.64%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.78%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.16%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.38%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	80.01%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23247773
• LOTUS: LTS0090196
• wikiData: Q77498285