2-[3-Hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid

Details

• Internal ID: fc816a25-4602-4504-98e7-d997afa21903
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 2-[3-hydroxy-4-(4-hydroxyphenyl)-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
• InChI: InChI=1S/C18H12O7/c19-11-5-1-9(2-6-11)13-15(21)16(25-18(13)24)14(17(22)23)10-3-7-12(20)8-4-10/h1-8,19-21H,(H,22,23)
• InChI Key: QFIPVAAXLHOLFN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₇
• Molecular Weight: 340.30 g/mol
• Exact Mass: 340.05830272 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.42
• 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	+	0.9805	98.05%
Caco-2	-	0.7806	78.06%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7626	76.26%
OATP2B1 inhibitior	-	0.6847	68.47%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.8629	86.29%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7052	70.52%
P-glycoprotein inhibitior	-	0.8372	83.72%
P-glycoprotein substrate	-	0.9594	95.94%
CYP3A4 substrate	-	0.5851	58.51%
CYP2C9 substrate	-	0.8170	81.70%
CYP2D6 substrate	-	0.8933	89.33%
CYP3A4 inhibition	-	0.8686	86.86%
CYP2C9 inhibition	+	0.5866	58.66%
CYP2C19 inhibition	-	0.6283	62.83%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.6208	62.08%
CYP2C8 inhibition	+	0.7667	76.67%
CYP inhibitory promiscuity	+	0.7364	73.64%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8971	89.71%
Carcinogenicity (trinary)	Danger	0.4843	48.43%
Eye corrosion	-	0.9854	98.54%
Eye irritation	+	0.9102	91.02%
Skin irritation	-	0.6123	61.23%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8696	86.96%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6959	69.59%
skin sensitisation	-	0.7350	73.50%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6294	62.94%
Acute Oral Toxicity (c)	III	0.4763	47.63%
Estrogen receptor binding	+	0.6978	69.78%
Androgen receptor binding	+	0.8387	83.87%
Thyroid receptor binding	-	0.6072	60.72%
Glucocorticoid receptor binding	+	0.6977	69.77%
Aromatase binding	+	0.5293	52.93%
PPAR gamma	+	0.6528	65.28%
Honey bee toxicity	-	0.9474	94.74%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9952	99.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.01%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.97%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.77%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.00%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	84.89%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.78%	99.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.92%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76183432
• LOTUS: LTS0102074
• wikiData: Q105219572