6-[(3E,5E,11E,13E)-heptadeca-3,5,11,13-tetraenyl]-4-methoxypyran-2-one

Details

• Internal ID: d8895016-aaab-43a9-b1a5-3597cd539cab
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(3E,5E,11E,13E)-heptadeca-3,5,11,13-tetraenyl]-4-methoxypyran-2-one
• InChI: InChI=1S/C23H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25-2)20-23(24)26-21/h5-8,13-16,19-20H,3-4,9-12,17-18H2,1-2H3/b6-5+,8-7+,14-13+,16-15+
• InChI Key: PZAYALWUASATCU-KFEOSCLUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₃
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.23514488 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.5643	56.43%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5096	50.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8194	81.94%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8664	86.64%
P-glycoprotein inhibitior	+	0.8168	81.68%
P-glycoprotein substrate	-	0.8337	83.37%
CYP3A4 substrate	-	0.5161	51.61%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.7839	78.39%
CYP2C9 inhibition	-	0.8616	86.16%
CYP2C19 inhibition	+	0.6476	64.76%
CYP2D6 inhibition	-	0.8696	86.96%
CYP1A2 inhibition	+	0.6065	60.65%
CYP2C8 inhibition	-	0.6829	68.29%
CYP inhibitory promiscuity	+	0.5362	53.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6121	61.21%
Eye corrosion	-	0.8446	84.46%
Eye irritation	-	0.8109	81.09%
Skin irritation	-	0.7788	77.88%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7982	79.82%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6099	60.99%
skin sensitisation	-	0.6808	68.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.5702	57.02%
Acute Oral Toxicity (c)	III	0.6919	69.19%
Estrogen receptor binding	+	0.7004	70.04%
Androgen receptor binding	+	0.7563	75.63%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	+	0.5630	56.30%
Aromatase binding	-	0.5394	53.94%
PPAR gamma	+	0.7169	71.69%
Honey bee toxicity	-	0.9286	92.86%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8839	88.39%

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	95.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.13%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.98%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.02%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	86.90%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.42%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.50%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.30%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101681609
• LOTUS: LTS0187667
• wikiData: Q77421452