5-ethoxy-4-methyl-5-[(E)-3-methyl-4-(4-methylfuran-2-yl)but-2-enyl]furan-2-one

Details

• Internal ID: 0a69f9f3-8b9f-4208-a0ab-65ea65f1dd0c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 5-ethoxy-4-methyl-5-[(E)-3-methyl-4-(4-methylfuran-2-yl)but-2-enyl]furan-2-one
• SMILES (Canonical): CCOC1(C(=CC(=O)O1)C)CC=C(C)CC2=CC(=CO2)C
• SMILES (Isomeric): CCOC1(C(=CC(=O)O1)C)C/C=C(\C)/CC2=CC(=CO2)C
• InChI: InChI=1S/C17H22O4/c1-5-20-17(14(4)10-16(18)21-17)7-6-12(2)8-15-9-13(3)11-19-15/h6,9-11H,5,7-8H2,1-4H3/b12-6+
• InChI Key: PICOAQRKWUWNMB-WUXMJOGZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.70
• 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	+	0.9880	98.80%
Caco-2	+	0.8210	82.10%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6765	67.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8044	80.44%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6892	68.92%
P-glycoprotein inhibitior	-	0.6382	63.82%
P-glycoprotein substrate	-	0.7810	78.10%
CYP3A4 substrate	+	0.5586	55.86%
CYP2C9 substrate	-	0.6049	60.49%
CYP2D6 substrate	-	0.8910	89.10%
CYP3A4 inhibition	-	0.6125	61.25%
CYP2C9 inhibition	-	0.6723	67.23%
CYP2C19 inhibition	-	0.5723	57.23%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	+	0.5165	51.65%
CYP2C8 inhibition	-	0.7397	73.97%
CYP inhibitory promiscuity	+	0.5489	54.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5199	51.99%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.8183	81.83%
Skin irritation	-	0.6876	68.76%
Skin corrosion	-	0.9713	97.13%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7660	76.60%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6745	67.45%
skin sensitisation	-	0.6805	68.05%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6365	63.65%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	+	0.8142	81.42%
Androgen receptor binding	+	0.6338	63.38%
Thyroid receptor binding	+	0.5787	57.87%
Glucocorticoid receptor binding	+	0.8007	80.07%
Aromatase binding	+	0.6827	68.27%
PPAR gamma	+	0.6812	68.12%
Honey bee toxicity	-	0.8223	82.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9914	99.14%

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	97.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.95%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.60%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.09%	85.14%
CHEMBL230	P35354	Cyclooxygenase-2	86.82%	89.63%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.66%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.57%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.55%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.71%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23258383
• LOTUS: LTS0156775
• wikiData: Q105209439