Ralfuranone D

Details

• Internal ID: b7cdeeb2-b9ae-4857-8611-d638a2df9a3e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-[methylsulfanyl(phenyl)methyl]-3-phenyl-2H-furan-5-one
• SMILES (Canonical): CSC(C1=CC=CC=C1)C2=C(COC2=O)C3=CC=CC=C3
• SMILES (Isomeric): CSC(C1=CC=CC=C1)C2=C(COC2=O)C3=CC=CC=C3
• InChI: InChI=1S/C18H16O2S/c1-21-17(14-10-6-3-7-11-14)16-15(12-20-18(16)19)13-8-4-2-5-9-13/h2-11,17H,12H2,1H3
• InChI Key: LERHNLJFPVTCOI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₂S
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.08710092 g/mol
• Topological Polar Surface Area (TPSA): 51.60 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7141	71.41%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6923	69.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9668	96.68%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8687	86.87%
P-glycoprotein inhibitior	-	0.8429	84.29%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.6196	61.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8695	86.95%
CYP3A4 inhibition	-	0.9393	93.93%
CYP2C9 inhibition	+	0.5128	51.28%
CYP2C19 inhibition	+	0.6979	69.79%
CYP2D6 inhibition	-	0.8877	88.77%
CYP1A2 inhibition	+	0.6712	67.12%
CYP2C8 inhibition	-	0.9639	96.39%
CYP inhibitory promiscuity	+	0.8874	88.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7810	78.10%
Carcinogenicity (trinary)	Non-required	0.4763	47.63%
Eye corrosion	-	0.9533	95.33%
Eye irritation	-	0.9364	93.64%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9487	94.87%
Ames mutagenesis	+	0.6636	66.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.8308	83.08%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.6269	62.69%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.6434	64.34%
Acute Oral Toxicity (c)	III	0.6072	60.72%
Estrogen receptor binding	+	0.8314	83.14%
Androgen receptor binding	+	0.7067	70.67%
Thyroid receptor binding	-	0.6150	61.50%
Glucocorticoid receptor binding	-	0.5308	53.08%
Aromatase binding	+	0.7129	71.29%
PPAR gamma	+	0.7219	72.19%
Honey bee toxicity	-	0.7692	76.92%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9951	99.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.40%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.50%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.78%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.65%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL240	Q12809	HERG	85.50%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.88%	95.50%
CHEMBL2039	P27338	Monoamine oxidase B	81.33%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588275
• LOTUS: LTS0195713
• wikiData: Q104170881