1,3,8-Trihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one

Details

• Internal ID: 62104572-2d40-417b-845e-feeff9258f88
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Coumestans
• IUPAC Name: 1,3,8-trihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
• InChI: InChI=1S/C16H10O7/c1-21-11-5-10-7(4-8(11)18)13-15(22-10)14-9(19)2-6(17)3-12(14)23-16(13)20/h2-5,17-19H,1H3
• InChI Key: XQZZABRKHASOAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₇
• Molecular Weight: 314.25 g/mol
• Exact Mass: 314.04265265 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9296	92.96%
Caco-2	+	0.5334	53.34%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6775	67.75%
OATP2B1 inhibitior	-	0.5661	56.61%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9099	90.99%
P-glycoprotein inhibitior	-	0.7371	73.71%
P-glycoprotein substrate	-	0.7189	71.89%
CYP3A4 substrate	+	0.5182	51.82%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8314	83.14%
CYP3A4 inhibition	+	0.6970	69.70%
CYP2C9 inhibition	-	0.5362	53.62%
CYP2C19 inhibition	+	0.7385	73.85%
CYP2D6 inhibition	-	0.5245	52.45%
CYP1A2 inhibition	+	0.7859	78.59%
CYP2C8 inhibition	+	0.4910	49.10%
CYP inhibitory promiscuity	+	0.7480	74.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Danger	0.3797	37.97%
Eye corrosion	-	0.9784	97.84%
Eye irritation	+	0.6973	69.73%
Skin irritation	-	0.6362	63.62%
Skin corrosion	-	0.9486	94.86%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8723	87.23%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6722	67.22%
Acute Oral Toxicity (c)	III	0.6064	60.64%
Estrogen receptor binding	+	0.9074	90.74%
Androgen receptor binding	+	0.7492	74.92%
Thyroid receptor binding	+	0.6313	63.13%
Glucocorticoid receptor binding	+	0.9011	90.11%
Aromatase binding	+	0.7381	73.81%
PPAR gamma	+	0.8027	80.27%
Honey bee toxicity	-	0.8373	83.73%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5749	57.49%
Fish aquatic toxicity	+	0.8850	88.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.89%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.62%	89.00%
CHEMBL3194	P02766	Transthyretin	91.53%	90.71%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.77%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.71%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.44%	99.17%
CHEMBL2535	P11166	Glucose transporter	85.61%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.68%	94.45%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.61%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162978212
• LOTUS: LTS0233430
• wikiData: Q105340265