Ralfuranone B

Details

• Internal ID: a01dd8d3-1502-437c-bc63-15a7d1a67d9f
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-[hydroxy(phenyl)methyl]-3-phenyl-2H-furan-5-one
• SMILES (Canonical): C1C(=C(C(=O)O1)C(C2=CC=CC=C2)O)C3=CC=CC=C3
• SMILES (Isomeric): C1C(=C(C(=O)O1)C(C2=CC=CC=C2)O)C3=CC=CC=C3
• InChI: InChI=1S/C17H14O3/c18-16(13-9-5-2-6-10-13)15-14(11-20-17(15)19)12-7-3-1-4-8-12/h1-10,16,18H,11H2
• InChI Key: MIYFJCIRAHGELB-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₃
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL3353335

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.8149	81.49%
Blood Brain Barrier	-	0.6572	65.72%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8250	82.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9738	97.38%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6486	64.86%
P-glycoprotein inhibitior	-	0.8804	88.04%
P-glycoprotein substrate	-	0.9751	97.51%
CYP3A4 substrate	-	0.6858	68.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.9514	95.14%
CYP2C9 inhibition	-	0.5546	55.46%
CYP2C19 inhibition	+	0.6056	60.56%
CYP2D6 inhibition	-	0.9308	93.08%
CYP1A2 inhibition	+	0.5471	54.71%
CYP2C8 inhibition	-	0.9798	97.98%
CYP inhibitory promiscuity	+	0.7930	79.30%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.4981	49.81%
Eye corrosion	-	0.9780	97.80%
Eye irritation	+	0.6095	60.95%
Skin irritation	-	0.6109	61.09%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5653	56.53%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7816	78.16%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6251	62.51%
Acute Oral Toxicity (c)	III	0.4377	43.77%
Estrogen receptor binding	+	0.6257	62.57%
Androgen receptor binding	+	0.6384	63.84%
Thyroid receptor binding	-	0.5607	56.07%
Glucocorticoid receptor binding	-	0.6213	62.13%
Aromatase binding	+	0.6813	68.13%
PPAR gamma	+	0.7755	77.55%
Honey bee toxicity	-	0.8067	80.67%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9881	98.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.86%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.78%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.43%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.66%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.67%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.34%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102201934
• LOTUS: LTS0061102
• wikiData: Q75056887