2,3-dimethoxy-4-(2-oxo-4-phenylbutyl)-2H-furan-5-one

Details

• Internal ID: 5c1597bc-8fb6-47c4-b610-aeeffec4175a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2,3-dimethoxy-4-(2-oxo-4-phenylbutyl)-2H-furan-5-one
• InChI: InChI=1S/C16H18O5/c1-19-14-13(15(18)21-16(14)20-2)10-12(17)9-8-11-6-4-3-5-7-11/h3-7,16H,8-10H2,1-2H3
• InChI Key: DCIOWAYXSRBTRV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.8065	80.65%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8360	83.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6651	66.51%
P-glycoprotein inhibitior	-	0.6596	65.96%
P-glycoprotein substrate	-	0.8321	83.21%
CYP3A4 substrate	+	0.5098	50.98%
CYP2C9 substrate	-	0.8142	81.42%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.6614	66.14%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	+	0.6185	61.85%
CYP2D6 inhibition	-	0.9040	90.40%
CYP1A2 inhibition	+	0.5458	54.58%
CYP2C8 inhibition	+	0.4920	49.20%
CYP inhibitory promiscuity	+	0.6324	63.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8971	89.71%
Carcinogenicity (trinary)	Non-required	0.5954	59.54%
Eye corrosion	-	0.9533	95.33%
Eye irritation	-	0.7418	74.18%
Skin irritation	-	0.7800	78.00%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	-	0.7241	72.41%
Hepatotoxicity	+	0.5854	58.54%
skin sensitisation	-	0.8416	84.16%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5988	59.88%
Acute Oral Toxicity (c)	III	0.5314	53.14%
Estrogen receptor binding	+	0.6460	64.60%
Androgen receptor binding	-	0.6349	63.49%
Thyroid receptor binding	-	0.5812	58.12%
Glucocorticoid receptor binding	-	0.5530	55.30%
Aromatase binding	-	0.6940	69.40%
PPAR gamma	+	0.6135	61.35%
Honey bee toxicity	-	0.8857	88.57%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9442	94.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.33%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.79%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.48%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	82.83%	94.73%

Plants that contains it

• Fissistigma oldhamii

Cross-Links

• PubChem: 162897364
• LOTUS: LTS0206943
• wikiData: Q104975419