Ralfuranone E

Details

• Internal ID: 0a8d4323-02c6-4020-b1a4-963269761064
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl sulfoxides > Benzyl alkyl sulfoxides
• IUPAC Name: 4-[methylsulfinyl(phenyl)methyl]-3-phenyl-2H-furan-5-one
• SMILES (Canonical): CS(=O)C(C1=CC=CC=C1)C2=C(COC2=O)C3=CC=CC=C3
• SMILES (Isomeric): CS(=O)C(C1=CC=CC=C1)C2=C(COC2=O)C3=CC=CC=C3
• InChI: InChI=1S/C18H16O3S/c1-22(20)17(14-10-6-3-7-11-14)16-15(12-21-18(16)19)13-8-4-2-5-9-13/h2-11,17H,12H2,1H3
• InChI Key: JERDLSZAKIBURF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₃S
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.08201554 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.12
• 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	+	0.9963	99.63%
Caco-2	+	0.5711	57.11%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5225	52.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9708	97.08%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6795	67.95%
P-glycoprotein inhibitior	-	0.8143	81.43%
P-glycoprotein substrate	-	0.9154	91.54%
CYP3A4 substrate	-	0.6239	62.39%
CYP2C9 substrate	-	0.6765	67.65%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.8647	86.47%
CYP2C9 inhibition	+	0.5451	54.51%
CYP2C19 inhibition	+	0.5257	52.57%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	+	0.5927	59.27%
CYP2C8 inhibition	-	0.9586	95.86%
CYP inhibitory promiscuity	+	0.7275	72.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6209	62.09%
Carcinogenicity (trinary)	Non-required	0.5940	59.40%
Eye corrosion	-	0.9527	95.27%
Eye irritation	-	0.9528	95.28%
Skin irritation	-	0.7471	74.71%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	+	0.7036	70.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7877	78.77%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.7592	75.92%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4527	45.27%
Acute Oral Toxicity (c)	III	0.5612	56.12%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.6511	65.11%
Thyroid receptor binding	-	0.7315	73.15%
Glucocorticoid receptor binding	-	0.4847	48.47%
Aromatase binding	+	0.5987	59.87%
PPAR gamma	-	0.5344	53.44%
Honey bee toxicity	-	0.7913	79.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
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	96.45%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.19%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.35%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.96%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	85.42%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.29%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.25%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.21%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584275
• LOTUS: LTS0034621
• wikiData: Q77309988