Nigerapyrone D

Details

• Internal ID: 90fbb88f-c041-4ee2-86d7-d5fef3aaec72
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
• InChI: InChI=1S/C14H16O4/c1-9(7-10(2)15)5-6-12-8-13(17-4)11(3)14(16)18-12/h5-8H,1-4H3/b6-5+,9-7+
• InChI Key: QNRKTRKCMAQCAK-SBIWHPGTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEBI:69259
• CHEMBL1823132
• DTXSID801134343
• Q27137598
• 2H-Pyran-2-one, 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxo-1,3-hexadien-1-yl]-
• 4-methoxy-3-methyl-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dien-1-yl]-2H-pyran-2-one
• 1318240-75-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	+	0.8620	86.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7680	76.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9778	97.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4536	45.36%
P-glycoprotein inhibitior	-	0.7641	76.41%
P-glycoprotein substrate	-	0.8726	87.26%
CYP3A4 substrate	-	0.5069	50.69%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8820	88.20%
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	-	0.7500	75.00%
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	+	0.5351	53.51%
Skin irritation	-	0.6908	69.08%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4124	41.24%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8515	85.15%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7181	71.81%
Acute Oral Toxicity (c)	II	0.5701	57.01%
Estrogen receptor binding	+	0.7291	72.91%
Androgen receptor binding	+	0.5508	55.08%
Thyroid receptor binding	-	0.5927	59.27%
Glucocorticoid receptor binding	+	0.5619	56.19%
Aromatase binding	+	0.7593	75.93%
PPAR gamma	+	0.6938	69.38%
Honey bee toxicity	-	0.8788	87.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.84%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.25%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.21%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.81%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.50%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.15%	97.21%
CHEMBL2581	P07339	Cathepsin D	81.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.22%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53483953
• LOTUS: LTS0107305
• wikiData: Q27137598