9-hydroxy-1-(4-hydroxyphenyl)-4-phenyl-7H-[1]benzofuro[5,4-c]isochromene-2,5-dione

Details

• Internal ID: da441bc9-825c-4999-a38e-979cc3de313b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 9-hydroxy-1-(4-hydroxyphenyl)-4-phenyl-7H-[1]benzofuro[5,4-c]isochromene-2,5-dione
• InChI: InChI=1S/C27H16O6/c28-17-8-6-15(7-9-17)20-23-22-19-11-10-18(29)12-16(19)13-32-26(22)24(30)21(25(23)33-27(20)31)14-4-2-1-3-5-14/h1-12,28-29H,13H2
• InChI Key: VTQQMYVDYHKFHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₁₆O₆
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9700	97.00%
Caco-2	-	0.7083	70.83%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8601	86.01%
OATP2B1 inhibitior	-	0.5780	57.80%
OATP1B1 inhibitior	+	0.8436	84.36%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8088	80.88%
P-glycoprotein inhibitior	-	0.5902	59.02%
P-glycoprotein substrate	-	0.8377	83.77%
CYP3A4 substrate	+	0.5558	55.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.7545	75.45%
CYP2C9 inhibition	+	0.9386	93.86%
CYP2C19 inhibition	+	0.6760	67.60%
CYP2D6 inhibition	-	0.7999	79.99%
CYP1A2 inhibition	+	0.5246	52.46%
CYP2C8 inhibition	+	0.6375	63.75%
CYP inhibitory promiscuity	+	0.6777	67.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5315	53.15%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.8641	86.41%
Skin irritation	-	0.6674	66.74%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4680	46.80%
Micronuclear	+	0.8574	85.74%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.7967	79.67%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.6478	64.78%
Acute Oral Toxicity (c)	I	0.4807	48.07%
Estrogen receptor binding	+	0.8829	88.29%
Androgen receptor binding	+	0.9379	93.79%
Thyroid receptor binding	-	0.5791	57.91%
Glucocorticoid receptor binding	+	0.6981	69.81%
Aromatase binding	+	0.5260	52.60%
PPAR gamma	+	0.6859	68.59%
Honey bee toxicity	-	0.8556	85.56%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6033	60.33%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	98.64%	98.35%
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.96%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.42%	91.11%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	90.88%	95.72%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.63%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.03%	90.93%
CHEMBL1951	P21397	Monoamine oxidase A	84.58%	91.49%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	83.92%	88.84%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.00%	99.23%
CHEMBL206	P03372	Estrogen receptor alpha	82.64%	97.64%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.87%	96.25%
CHEMBL3401	O75469	Pregnane X receptor	81.27%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162974081
• LOTUS: LTS0109400
• wikiData: Q105292936