7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione

Details

• Internal ID: 1292d2fe-16b9-43c2-84c1-2a6737bc35c9
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 7-hexyl-4-methoxy-7,7a-dihydro-4aH-furo[3,4-b]pyran-2,5-dione
• InChI: InChI=1S/C14H20O5/c1-3-4-5-6-7-9-13-12(14(16)18-9)10(17-2)8-11(15)19-13/h8-9,12-13H,3-7H2,1-2H3
• InChI Key: YYPLKOPBIWJWCE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 5
• 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	+	0.9870	98.70%
Caco-2	+	0.7512	75.12%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6750	67.50%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8937	89.37%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8515	85.15%
P-glycoprotein inhibitior	-	0.7757	77.57%
P-glycoprotein substrate	-	0.6438	64.38%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.8301	83.01%
CYP2C9 inhibition	-	0.9255	92.55%
CYP2C19 inhibition	-	0.7255	72.55%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	-	0.6852	68.52%
CYP2C8 inhibition	-	0.7605	76.05%
CYP inhibitory promiscuity	-	0.7763	77.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6499	64.99%
Eye corrosion	-	0.9630	96.30%
Eye irritation	-	0.8211	82.11%
Skin irritation	-	0.7066	70.66%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4919	49.19%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.8556	85.56%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7469	74.69%
Acute Oral Toxicity (c)	III	0.5063	50.63%
Estrogen receptor binding	+	0.5728	57.28%
Androgen receptor binding	+	0.6949	69.49%
Thyroid receptor binding	-	0.6268	62.68%
Glucocorticoid receptor binding	-	0.5351	53.51%
Aromatase binding	-	0.8351	83.51%
PPAR gamma	-	0.7196	71.96%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6356	63.56%
Fish aquatic toxicity	+	0.9584	95.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.32%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.41%	97.25%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.30%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	86.69%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.22%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.90%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063682
• LOTUS: LTS0235777
• wikiData: Q104202197