(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one

Details

• Internal ID: c147a169-9b33-4e89-980d-7a99a9ab9647
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
• InChI: InChI=1S/C14H18O2/c1-4-6-7-8-10-14(3)13(15)11-12(16-14)9-5-2/h5-11H,4H2,1-3H3/b7-6+,9-5+,10-8+/t14-/m0/s1
• InChI Key: YSVQGKYAKQHXOG-AWGNNXNXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₂
• Molecular Weight: 218.29 g/mol
• Exact Mass: 218.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8678	86.78%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5793	57.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8221	82.21%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5886	58.86%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.8736	87.36%
CYP3A4 substrate	-	0.5134	51.34%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.9303	93.03%
CYP2C9 inhibition	-	0.9160	91.60%
CYP2C19 inhibition	-	0.7558	75.58%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.6196	61.96%
CYP2C8 inhibition	-	0.8413	84.13%
CYP inhibitory promiscuity	+	0.6174	61.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.3996	39.96%
Eye corrosion	-	0.7082	70.82%
Eye irritation	+	0.5882	58.82%
Skin irritation	+	0.5382	53.82%
Skin corrosion	-	0.8514	85.14%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5237	52.37%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.7889	78.89%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6215	62.15%
Acute Oral Toxicity (c)	III	0.7860	78.60%
Estrogen receptor binding	-	0.5174	51.74%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6801	68.01%
Glucocorticoid receptor binding	-	0.7369	73.69%
Aromatase binding	+	0.5555	55.55%
PPAR gamma	-	0.6921	69.21%
Honey bee toxicity	-	0.8721	87.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.4095	40.95%

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	93.30%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	89.46%	89.63%
CHEMBL2581	P07339	Cathepsin D	88.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.86%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.32%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.02%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.99%	85.30%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.44%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.15%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575740
• LOTUS: LTS0267692
• wikiData: Q105360847