Ralfuranone C

Details

• Internal ID: 2dfa7d42-5bbf-41a9-9489-456a9569f20a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-phenyl-4-[phenyl(sulfanyl)methyl]-2H-furan-5-one
• InChI: InChI=1S/C17H14O2S/c18-17-15(16(20)13-9-5-2-6-10-13)14(11-19-17)12-7-3-1-4-8-12/h1-10,16,20H,11H2
• InChI Key: BSKWCCNKYBCTTI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₂S
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.07145086 g/mol
• Topological Polar Surface Area (TPSA): 27.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.67
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.5596	55.96%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6955	69.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9709	97.09%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6501	65.01%
P-glycoprotein inhibitior	-	0.9184	91.84%
P-glycoprotein substrate	-	0.9609	96.09%
CYP3A4 substrate	-	0.6706	67.06%
CYP2C9 substrate	-	0.8221	82.21%
CYP2D6 substrate	-	0.8680	86.80%
CYP3A4 inhibition	-	0.9143	91.43%
CYP2C9 inhibition	+	0.5212	52.12%
CYP2C19 inhibition	+	0.7190	71.90%
CYP2D6 inhibition	-	0.8572	85.72%
CYP1A2 inhibition	+	0.5406	54.06%
CYP2C8 inhibition	-	0.9739	97.39%
CYP inhibitory promiscuity	+	0.9186	91.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5253	52.53%
Eye corrosion	-	0.9459	94.59%
Eye irritation	-	0.8202	82.02%
Skin irritation	-	0.6693	66.93%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	+	0.6436	64.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.3903	39.03%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	-	0.6213	62.13%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4911	49.11%
Acute Oral Toxicity (c)	III	0.5550	55.50%
Estrogen receptor binding	+	0.5657	56.57%
Androgen receptor binding	+	0.7208	72.08%
Thyroid receptor binding	-	0.5408	54.08%
Glucocorticoid receptor binding	-	0.7382	73.82%
Aromatase binding	+	0.6303	63.03%
PPAR gamma	+	0.7300	73.00%
Honey bee toxicity	-	0.6482	64.82%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
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
CHEMBL221	P23219	Cyclooxygenase-1	96.97%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.45%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.30%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585617
• LOTUS: LTS0238978
• wikiData: Q77483692