2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal

Details

• Internal ID: 9a02a46b-3a54-46a9-a064-5ea648a34799
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-[2-[2-[3-(2-methoxy-4-methyl-5-oxofuran-2-yl)-2-methylprop-2-enyl]-5-oxo-2H-furan-4-yl]ethyl]-3-methylbut-2-enal
• InChI: InChI=1S/C21H26O6/c1-13(2)17(12-22)7-6-16-9-18(26-20(16)24)8-14(3)10-21(25-5)11-15(4)19(23)27-21/h9-12,18H,6-8H2,1-5H3
• InChI Key: OVTFNRUPJPIJDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9591	95.91%
Caco-2	+	0.6426	64.26%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7228	72.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8665	86.65%
OATP1B3 inhibitior	+	0.8850	88.50%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9293	92.93%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	-	0.6060	60.60%
CYP3A4 substrate	+	0.6514	65.14%
CYP2C9 substrate	+	0.5993	59.93%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.7861	78.61%
CYP2C9 inhibition	-	0.8086	80.86%
CYP2C19 inhibition	-	0.7785	77.85%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.7357	73.57%
CYP2C8 inhibition	+	0.6154	61.54%
CYP inhibitory promiscuity	-	0.8694	86.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6026	60.26%
Eye corrosion	-	0.9645	96.45%
Eye irritation	-	0.9616	96.16%
Skin irritation	-	0.6262	62.62%
Skin corrosion	-	0.9396	93.96%
Ames mutagenesis	-	0.5524	55.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4162	41.62%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5471	54.71%
skin sensitisation	-	0.7867	78.67%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6456	64.56%
Acute Oral Toxicity (c)	III	0.6232	62.32%
Estrogen receptor binding	+	0.6805	68.05%
Androgen receptor binding	-	0.4868	48.68%
Thyroid receptor binding	+	0.6684	66.84%
Glucocorticoid receptor binding	+	0.7828	78.28%
Aromatase binding	+	0.5988	59.88%
PPAR gamma	+	0.6523	65.23%
Honey bee toxicity	-	0.6144	61.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9448	94.48%

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	96.69%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.04%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.00%	99.23%
CHEMBL4208	P20618	Proteasome component C5	84.54%	90.00%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	82.93%	95.55%
CHEMBL2996	Q05655	Protein kinase C delta	82.38%	97.79%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.07%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.69%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.81%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73043254
• LOTUS: LTS0260913
• wikiData: Q105201407