3,5-Dihydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]furan-2-one

Details

• Internal ID: 23648da1-74da-49b1-8b31-c64bae149b05
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 3,5-dihydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]furan-2-one
• InChI: InChI=1S/C17H14O6/c18-12-5-1-10(2-6-12)9-17(22)14(15(20)16(21)23-17)11-3-7-13(19)8-4-11/h1-8,18-20,22H,9H2
• InChI Key: UJWXDHBTYAGSML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8880	88.80%
Caco-2	-	0.5264	52.64%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6783	67.83%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.8888	88.88%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6642	66.42%
P-glycoprotein inhibitior	-	0.8014	80.14%
P-glycoprotein substrate	-	0.9207	92.07%
CYP3A4 substrate	-	0.5361	53.61%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.6154	61.54%
CYP2C9 inhibition	-	0.6294	62.94%
CYP2C19 inhibition	-	0.6907	69.07%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.8487	84.87%
CYP2C8 inhibition	+	0.6802	68.02%
CYP inhibitory promiscuity	+	0.7587	75.87%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Danger	0.4188	41.88%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.9206	92.06%
Skin irritation	-	0.6805	68.05%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6724	67.24%
Micronuclear	+	0.7077	70.77%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7009	70.09%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5567	55.67%
Acute Oral Toxicity (c)	III	0.5148	51.48%
Estrogen receptor binding	+	0.6963	69.63%
Androgen receptor binding	+	0.7062	70.62%
Thyroid receptor binding	+	0.5464	54.64%
Glucocorticoid receptor binding	+	0.6563	65.63%
Aromatase binding	+	0.6232	62.32%
PPAR gamma	+	0.8047	80.47%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9731	97.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.82%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.39%	85.14%
CHEMBL1944	P08473	Neprilysin	88.19%	92.63%
CHEMBL242	Q92731	Estrogen receptor beta	87.56%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.69%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.41%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.32%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163052418
• LOTUS: LTS0084677
• wikiData: Q104198295