4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one

Details

• Internal ID: 6551ab1e-02e9-4703-970c-278f78df6244
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4-(2,6-dimethoxyoxan-4-yl)-2H-furan-5-one
• InChI: InChI=1S/C11H16O5/c1-13-9-5-7(6-10(14-2)16-9)8-3-4-15-11(8)12/h3,7,9-10H,4-6H2,1-2H3
• InChI Key: DKIHDNVPWKNNBN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.84
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	+	0.6438	64.38%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7956	79.56%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9546	95.46%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7975	79.75%
P-glycoprotein inhibitior	-	0.9236	92.36%
P-glycoprotein substrate	-	0.9355	93.55%
CYP3A4 substrate	-	0.5303	53.03%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8764	87.64%
CYP3A4 inhibition	-	0.9416	94.16%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	-	0.7282	72.82%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.5823	58.23%
CYP2C8 inhibition	-	0.9474	94.74%
CYP inhibitory promiscuity	-	0.5628	56.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.7435	74.35%
Eye corrosion	-	0.9373	93.73%
Eye irritation	+	0.8955	89.55%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6696	66.96%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8194	81.94%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.7310	73.10%
Acute Oral Toxicity (c)	III	0.5814	58.14%
Estrogen receptor binding	-	0.7499	74.99%
Androgen receptor binding	-	0.6367	63.67%
Thyroid receptor binding	-	0.6850	68.50%
Glucocorticoid receptor binding	-	0.7196	71.96%
Aromatase binding	-	0.7052	70.52%
PPAR gamma	-	0.5557	55.57%
Honey bee toxicity	-	0.8232	82.32%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9165	91.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.43%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.34%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.33%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.10%	97.25%

Plants that contains it

• Anthocleista vogelii

Cross-Links

• PubChem: 162885463
• LOTUS: LTS0023840
• wikiData: Q104400161