1-(6-Oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl acetate

Details

• Internal ID: e5169eaa-25c8-4513-87bd-6aff373d731b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 1-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl acetate
• SMILES (Canonical): CCC=CCC(CC1CC=CC(=O)O1)OC(=O)C
• SMILES (Isomeric): CCC=CCC(CC1CC=CC(=O)O1)OC(=O)C
• InChI: InChI=1S/C14H20O4/c1-3-4-5-7-12(17-11(2)15)10-13-8-6-9-14(16)18-13/h4-6,9,12-13H,3,7-8,10H2,1-2H3
• InChI Key: YKAIEQJKNLRONE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	+	0.6039	60.39%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7669	76.69%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9532	95.32%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5933	59.33%
P-glycoprotein inhibitior	-	0.9231	92.31%
P-glycoprotein substrate	-	0.8060	80.60%
CYP3A4 substrate	+	0.5254	52.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.7733	77.33%
CYP2C9 inhibition	-	0.8465	84.65%
CYP2C19 inhibition	-	0.5405	54.05%
CYP2D6 inhibition	-	0.9171	91.71%
CYP1A2 inhibition	-	0.8985	89.85%
CYP2C8 inhibition	-	0.8769	87.69%
CYP inhibitory promiscuity	-	0.7668	76.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8332	83.32%
Carcinogenicity (trinary)	Non-required	0.7120	71.20%
Eye corrosion	-	0.8043	80.43%
Eye irritation	-	0.7638	76.38%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3988	39.88%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7786	77.86%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6338	63.38%
Acute Oral Toxicity (c)	III	0.7560	75.60%
Estrogen receptor binding	-	0.6180	61.80%
Androgen receptor binding	-	0.8233	82.33%
Thyroid receptor binding	-	0.6567	65.67%
Glucocorticoid receptor binding	-	0.5792	57.92%
Aromatase binding	-	0.7319	73.19%
PPAR gamma	-	0.5232	52.32%
Honey bee toxicity	-	0.9005	90.05%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9193	91.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.86%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.71%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.88%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.67%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.06%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.40%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.49%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.38%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.13%	92.62%

Plants that contains it

• Castanopsis fissa
• Cryptocarya latifolia
• Osbeckia chinensis
• Platycarya strobilacea

Cross-Links

• PubChem: 162908381
• LOTUS: LTS0223135
• wikiData: Q104960717