Ralfuranone K

Details

• Internal ID: bca06490-08e4-4d75-ada7-fc9811738f0c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 4-benzoyl-2-hydroxy-3-phenyl-2H-furan-5-one
• SMILES (Canonical): C1=CC=C(C=C1)C2=C(C(=O)OC2O)C(=O)C3=CC=CC=C3
• SMILES (Isomeric): C1=CC=C(C=C1)C2=C(C(=O)OC2O)C(=O)C3=CC=CC=C3
• InChI: InChI=1S/C17H12O4/c18-15(12-9-5-2-6-10-12)14-13(16(19)21-17(14)20)11-7-3-1-4-8-11/h1-10,16,19H
• InChI Key: LHUVFAQGBBQGDF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂O₄
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 4
• 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	+	0.9894	98.94%
Caco-2	+	0.7571	75.71%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7813	78.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9249	92.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5818	58.18%
P-glycoprotein inhibitior	-	0.7333	73.33%
P-glycoprotein substrate	-	0.9603	96.03%
CYP3A4 substrate	-	0.6819	68.19%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.6238	62.38%
CYP2C19 inhibition	-	0.5964	59.64%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.6084	60.84%
CYP2C8 inhibition	-	0.7300	73.00%
CYP inhibitory promiscuity	+	0.5819	58.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8371	83.71%
Carcinogenicity (trinary)	Danger	0.5258	52.58%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.7082	70.82%
Skin irritation	-	0.5791	57.91%
Skin corrosion	-	0.9575	95.75%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7907	79.07%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.7824	78.24%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5506	55.06%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	-	0.5147	51.47%
Androgen receptor binding	+	0.7978	79.78%
Thyroid receptor binding	-	0.5988	59.88%
Glucocorticoid receptor binding	-	0.6430	64.30%
Aromatase binding	+	0.6466	64.66%
PPAR gamma	+	0.6957	69.57%
Honey bee toxicity	-	0.9553	95.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.14%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.89%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.31%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.04%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.27%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.02%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102358956
• LOTUS: LTS0238841
• wikiData: Q77425381