6-[(E)-Hept-1-enyl]-alpha-pyrone

Details

• Internal ID: a63ad9e7-c56e-4d9f-b775-4f983baa530d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E)-hept-1-enyl]pyran-2-one
• InChI: InChI=1S/C12H16O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-10H,2-5H2,1H3/b8-6+
• InChI Key: QWKPOUXRDIJRMG-SOFGYWHQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.9422	94.22%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.6058	60.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8506	85.06%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9050	90.50%
P-glycoprotein inhibitior	-	0.9743	97.43%
P-glycoprotein substrate	-	0.8871	88.71%
CYP3A4 substrate	-	0.5996	59.96%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.7757	77.57%
CYP2C9 inhibition	-	0.7315	73.15%
CYP2C19 inhibition	+	0.6163	61.63%
CYP2D6 inhibition	-	0.8734	87.34%
CYP1A2 inhibition	+	0.7645	76.45%
CYP2C8 inhibition	-	0.8168	81.68%
CYP inhibitory promiscuity	-	0.5375	53.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5183	51.83%
Eye corrosion	-	0.6537	65.37%
Eye irritation	+	0.9342	93.42%
Skin irritation	+	0.7078	70.78%
Skin corrosion	-	0.8494	84.94%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5199	51.99%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6386	63.86%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6304	63.04%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5982	59.82%
Acute Oral Toxicity (c)	III	0.8160	81.60%
Estrogen receptor binding	-	0.6959	69.59%
Androgen receptor binding	-	0.7887	78.87%
Thyroid receptor binding	-	0.6564	65.64%
Glucocorticoid receptor binding	+	0.6059	60.59%
Aromatase binding	-	0.5949	59.49%
PPAR gamma	+	0.7797	77.97%
Honey bee toxicity	-	0.9847	98.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9678	96.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.60%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	93.32%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	91.93%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.67%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	89.99%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.35%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.75%	93.56%
CHEMBL2039	P27338	Monoamine oxidase B	81.36%	92.51%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.13%	85.94%
CHEMBL1781	P11387	DNA topoisomerase I	80.12%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71697533
• LOTUS: LTS0009625
• wikiData: Q105229239