Nigerapyrone G

Details

• Internal ID: 05959816-e9c5-4a91-86b6-87162d1b6b0a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(1E,3Z,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11-,16-12+
• InChI Key: NLLRTVRDMOKHDF-BFEOMNOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₃
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEBI:69264
• CHEMBL1823137
• DTXSID401128966
• Q27137603
• 2H-Pyran-2-one, 6-[(1E,3Z,5E)-3,5-dimethyl-6-phenyl-1,3,5-hexatrien-1-yl]-4-methoxy-
• 6-[(1E,3Z,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl]-4-methoxy-2H-pyran-2-one
• 1318240-78-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.8813	88.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7980	79.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9459	94.59%
P-glycoprotein inhibitior	+	0.7141	71.41%
P-glycoprotein substrate	-	0.9241	92.41%
CYP3A4 substrate	-	0.5341	53.41%
CYP2C9 substrate	-	0.6203	62.03%
CYP2D6 substrate	-	0.8701	87.01%
CYP3A4 inhibition	-	0.6785	67.85%
CYP2C9 inhibition	-	0.8971	89.71%
CYP2C19 inhibition	+	0.8682	86.82%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	+	0.7499	74.99%
CYP2C8 inhibition	-	0.5798	57.98%
CYP inhibitory promiscuity	+	0.8709	87.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8341	83.41%
Carcinogenicity (trinary)	Non-required	0.4990	49.90%
Eye corrosion	-	0.9415	94.15%
Eye irritation	-	0.8012	80.12%
Skin irritation	-	0.6843	68.43%
Skin corrosion	-	0.9913	99.13%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8537	85.37%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5283	52.83%
skin sensitisation	-	0.8028	80.28%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5215	52.15%
Acute Oral Toxicity (c)	III	0.5841	58.41%
Estrogen receptor binding	+	0.9761	97.61%
Androgen receptor binding	+	0.8787	87.87%
Thyroid receptor binding	+	0.5758	57.58%
Glucocorticoid receptor binding	+	0.7621	76.21%
Aromatase binding	+	0.8960	89.60%
PPAR gamma	+	0.6542	65.42%
Honey bee toxicity	-	0.9048	90.48%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9604	96.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.15%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.16%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.13%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.50%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.35%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53493849
• LOTUS: LTS0179506
• wikiData: Q27137603