Nigerapyrone E

Details

• Internal ID: 590f1f14-aaf6-45f7-8570-20497b546d5f
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-[(E)-3-oxobut-1-enyl]pyran-2-one
• SMILES (Canonical): CC1=C(C=C(OC1=O)C=CC(=O)C)OC
• SMILES (Isomeric): CC1=C(C=C(OC1=O)/C=C/C(=O)C)OC
• InChI: InChI=1S/C11H12O4/c1-7(12)4-5-9-6-10(14-3)8(2)11(13)15-9/h4-6H,1-3H3/b5-4+
• InChI Key: ZYAUSSMPHVTIRL-SNAWJCMRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.56
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEBI:69260
• CHEMBL1823133
• DTXSID501183258
• Q27137599
• 4-Methoxy-3-methyl-6-[(1E)-3-oxo-1-buten-1-yl]-2H-pyran-2-one
• 4-methoxy-3-methyl-6-[(1E)-3-oxobut-1-en-1-yl]-2H-pyran-2-one
• 1318240-76-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	+	0.5887	58.87%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9341	93.41%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7930	79.30%
P-glycoprotein inhibitior	-	0.8949	89.49%
P-glycoprotein substrate	-	0.9324	93.24%
CYP3A4 substrate	-	0.5506	55.06%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.8158	81.58%
CYP2C9 inhibition	-	0.9622	96.22%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	+	0.5263	52.63%
CYP2C8 inhibition	-	0.7744	77.44%
CYP inhibitory promiscuity	-	0.6153	61.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.5873	58.73%
Eye corrosion	-	0.8330	83.30%
Eye irritation	+	0.8974	89.74%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5992	59.92%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9186	91.86%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.6818	68.18%
Acute Oral Toxicity (c)	II	0.6022	60.22%
Estrogen receptor binding	+	0.6042	60.42%
Androgen receptor binding	-	0.6663	66.63%
Thyroid receptor binding	-	0.7811	78.11%
Glucocorticoid receptor binding	-	0.7325	73.25%
Aromatase binding	+	0.6859	68.59%
PPAR gamma	+	0.6034	60.34%
Honey bee toxicity	-	0.8872	88.72%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9417	94.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.13%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.95%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.93%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.46%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.23%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.62%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.45%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.22%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53483954
• LOTUS: LTS0157766
• wikiData: Q27137599