Ralfuranone L

Details

• Internal ID: 4044d1c4-60a9-4ae3-bb41-88ac0e0afa76
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-benzyl-3-phenyl-2H-furan-5-one
• InChI: InChI=1S/C17H14O2/c18-17-15(11-13-7-3-1-4-8-13)16(12-19-17)14-9-5-2-6-10-14/h1-10H,11-12H2
• InChI Key: KJGOARVXLMFYCA-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₂
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 146140-28-5
• 4-Phenyl-3-(phenylmethyl)-2(5H)-furanone
• 3-Benzyl-4-phenylfuran-2(5H)-one
• orb1991026
• CHEBI:198331
• 4-benzyl-3-phenyl-2H-uran-5-one
• AKOS040735794
• NCGC00380870-01
• 4-Phenyl-3-(phenylmethyl)-2(5H)-furanone, >=95% (LC/MS-UV)
• NCGC00380870-01_C17H14O2_2(5H)-Furanone, 4-phenyl-3-(phenylmethyl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8422	84.22%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7207	72.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9269	92.69%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7075	70.75%
P-glycoprotein inhibitior	-	0.9172	91.72%
P-glycoprotein substrate	-	0.9655	96.55%
CYP3A4 substrate	-	0.6812	68.12%
CYP2C9 substrate	-	0.6149	61.49%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	-	0.9130	91.30%
CYP2C9 inhibition	-	0.5904	59.04%
CYP2C19 inhibition	+	0.6859	68.59%
CYP2D6 inhibition	-	0.9002	90.02%
CYP1A2 inhibition	+	0.5142	51.42%
CYP2C8 inhibition	-	0.9281	92.81%
CYP inhibitory promiscuity	+	0.9002	90.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8128	81.28%
Carcinogenicity (trinary)	Non-required	0.5709	57.09%
Eye corrosion	-	0.9369	93.69%
Eye irritation	+	0.8425	84.25%
Skin irritation	-	0.7115	71.15%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	+	0.6836	68.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.4538	45.38%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.6646	66.46%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5780	57.80%
Acute Oral Toxicity (c)	III	0.5446	54.46%
Estrogen receptor binding	+	0.6973	69.73%
Androgen receptor binding	+	0.6623	66.23%
Thyroid receptor binding	-	0.6653	66.53%
Glucocorticoid receptor binding	-	0.7740	77.40%
Aromatase binding	+	0.7726	77.26%
PPAR gamma	+	0.5357	53.57%
Honey bee toxicity	-	0.8164	81.64%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.05%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.84%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.03%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.05%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.46%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 38351931
• LOTUS: LTS0162454
• wikiData: Q75059431