Phomapyrone D

Details

• Internal ID: 8bd4f656-8da3-4a6d-afb5-d8aa7c1a7b87
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
• InChI: InChI=1S/C12H14O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6H,1-4H3/b7-5+
• InChI Key: GPMIPHAWSKXHCS-FNORWQNLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
• 4-methoxy-3-methyl-6-((E)-4-oxopent-2-en-2-yl)pyran-2-one
• RefChem:173292
• CHEBI:205309

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.5351	53.51%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7680	76.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6540	65.40%
P-glycoprotein inhibitior	-	0.8475	84.75%
P-glycoprotein substrate	-	0.9164	91.64%
CYP3A4 substrate	-	0.5196	51.96%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8850	88.50%
CYP3A4 inhibition	-	0.8279	82.79%
CYP2C9 inhibition	-	0.9168	91.68%
CYP2C19 inhibition	+	0.6843	68.43%
CYP2D6 inhibition	-	0.9505	95.05%
CYP1A2 inhibition	+	0.6384	63.84%
CYP2C8 inhibition	-	0.6906	69.06%
CYP inhibitory promiscuity	+	0.6175	61.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8284	82.84%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9133	91.33%
Eye irritation	+	0.6489	64.89%
Skin irritation	-	0.6908	69.08%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5472	54.72%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7686	76.86%
Acute Oral Toxicity (c)	II	0.5701	57.01%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5209	52.09%
Thyroid receptor binding	-	0.7853	78.53%
Glucocorticoid receptor binding	-	0.7102	71.02%
Aromatase binding	+	0.6593	65.93%
PPAR gamma	-	0.5713	57.13%
Honey bee toxicity	-	0.8136	81.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9614	96.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.85%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.55%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.83%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.29%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.36%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11413395
• LOTUS: LTS0194774
• wikiData: Q77423597