3-Methoxy-2-(3,4,5-trimethoxyphenyl)furo[2,3-h]chromen-4-one

Details

• Internal ID: 49a93bbf-165d-4a6f-a320-6a82cb623d90
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Furanoflavones
• IUPAC Name: 3-methoxy-2-(3,4,5-trimethoxyphenyl)furo[2,3-h]chromen-4-one
• InChI: InChI=1S/C21H18O7/c1-23-15-9-11(10-16(24-2)20(15)25-3)18-21(26-4)17(22)13-5-6-14-12(7-8-27-14)19(13)28-18/h5-10H,1-4H3
• InChI Key: OACYQSXLLVSYPQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.10525291 g/mol
• Topological Polar Surface Area (TPSA): 76.40 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.24
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 5

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	+	0.7765	77.65%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7702	77.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9594	95.94%
OATP1B3 inhibitior	+	0.9776	97.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7608	76.08%
P-glycoprotein inhibitior	+	0.9529	95.29%
P-glycoprotein substrate	-	0.7362	73.62%
CYP3A4 substrate	+	0.5190	51.90%
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	+	0.6855	68.55%
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	-	0.7383	73.83%
Skin irritation	-	0.7726	77.26%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7677	76.77%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8748	87.48%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6024	60.24%
Acute Oral Toxicity (c)	II	0.5984	59.84%
Estrogen receptor binding	+	0.8936	89.36%
Androgen receptor binding	+	0.7999	79.99%
Thyroid receptor binding	+	0.6922	69.22%
Glucocorticoid receptor binding	+	0.8691	86.91%
Aromatase binding	-	0.5283	52.83%
PPAR gamma	+	0.7998	79.98%
Honey bee toxicity	-	0.7947	79.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.80%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.35%	89.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	92.80%	94.03%
CHEMBL4302	P08183	P-glycoprotein 1	91.77%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.64%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.96%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.42%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.57%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	83.05%	85.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.13%	92.62%

Plants that contains it

• Derris taiwaniana

Cross-Links

• PubChem: 5320357
• NPASS: NPC234434