Palmyrrolinone

Details

• Internal ID: 5b34ca19-f205-48f7-9c23-6968f508c3cd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
• IUPAC Name: (2S)-1-[(2E,4E)-6-hydroxy-3-methoxyhexa-2,4-dienoyl]-2-methyl-2H-pyrrol-5-one
• InChI: InChI=1S/C12H15NO4/c1-9-5-6-11(15)13(9)12(16)8-10(17-2)4-3-7-14/h3-6,8-9,14H,7H2,1-2H3/b4-3+,10-8+/t9-/m0/s1
• InChI Key: VHHVNQCXHWHJGF-VVQVOPMGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₄
• Molecular Weight: 237.25 g/mol
• Exact Mass: 237.10010796 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:67608
• CHEMBL1782853
• Q27136078

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9467	94.67%
Caco-2	+	0.8814	88.14%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7235	72.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8775	87.75%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7637	76.37%
P-glycoprotein inhibitior	-	0.9427	94.27%
P-glycoprotein substrate	-	0.7903	79.03%
CYP3A4 substrate	+	0.5382	53.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8943	89.43%
CYP3A4 inhibition	-	0.9688	96.88%
CYP2C9 inhibition	-	0.9036	90.36%
CYP2C19 inhibition	-	0.8353	83.53%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.7314	73.14%
CYP2C8 inhibition	-	0.8843	88.43%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5469	54.69%
Eye corrosion	-	0.9399	93.99%
Eye irritation	-	0.5423	54.23%
Skin irritation	-	0.7525	75.25%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7450	74.50%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5574	55.74%
skin sensitisation	-	0.8812	88.12%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6449	64.49%
Acute Oral Toxicity (c)	III	0.5286	52.86%
Estrogen receptor binding	-	0.6102	61.02%
Androgen receptor binding	+	0.5719	57.19%
Thyroid receptor binding	-	0.6130	61.30%
Glucocorticoid receptor binding	+	0.6553	65.53%
Aromatase binding	+	0.6631	66.31%
PPAR gamma	-	0.6671	66.71%
Honey bee toxicity	-	0.9031	90.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.7944	79.44%

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	96.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.72%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.87%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.75%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.49%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.62%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.59%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53355894
• LOTUS: LTS0061223
• wikiData: Q27136078