2-(2,6-Dimethoxyphenyl)-3-methoxyfuro[2,3-h]chromen-4-one

Details

• Internal ID: de8de858-18b2-4a08-87ac-d0477759a34e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 2-(2,6-dimethoxyphenyl)-3-methoxyfuro[2,3-h]chromen-4-one
• InChI: InChI=1S/C20H16O6/c1-22-14-5-4-6-15(23-2)16(14)19-20(24-3)17(21)12-7-8-13-11(9-10-25-13)18(12)26-19/h4-10H,1-3H3
• InChI Key: YQGZXCKIZNYZAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 67.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.8413	84.13%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7702	77.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9590	95.90%
OATP1B3 inhibitior	+	0.9776	97.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7318	73.18%
P-glycoprotein inhibitior	+	0.9160	91.60%
P-glycoprotein substrate	-	0.7303	73.03%
CYP3A4 substrate	+	0.5446	54.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	+	0.8093	80.93%
CYP2C9 inhibition	-	0.6172	61.72%
CYP2C19 inhibition	+	0.9351	93.51%
CYP2D6 inhibition	-	0.6757	67.57%
CYP1A2 inhibition	+	0.9233	92.33%
CYP2C8 inhibition	+	0.5673	56.73%
CYP inhibitory promiscuity	+	0.8904	89.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.3568	35.68%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.5787	57.87%
Skin irritation	-	0.7726	77.26%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7609	76.09%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8748	87.48%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4662	46.62%
Acute Oral Toxicity (c)	II	0.5984	59.84%
Estrogen receptor binding	+	0.8219	82.19%
Androgen receptor binding	+	0.8402	84.02%
Thyroid receptor binding	+	0.5953	59.53%
Glucocorticoid receptor binding	+	0.7690	76.90%
Aromatase binding	+	0.6899	68.99%
PPAR gamma	+	0.5821	58.21%
Honey bee toxicity	-	0.8557	85.57%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9248	92.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	97.20%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.12%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.67%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.52%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.53%	89.00%
CHEMBL2535	P11166	Glucose transporter	90.39%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.24%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.22%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.67%	93.65%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.82%	89.62%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.02%	96.00%

Plants that contains it

• Derris taiwaniana

Cross-Links

• PubChem: 5320356
• NPASS: NPC185748