6-(2-Hydroxy-4,6-dimethoxybenzoyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)furo[3,2-g]chromen-4-one

Details

• Internal ID: 7bf5af22-6127-495d-883d-3fcfd21435a2
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 6-(2-hydroxy-4,6-dimethoxybenzoyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(4-methoxyphenyl)furo[3,2-g]chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C(C=C3C(=CC4=C(C3=O)C=C(O4)C5=CC(=C(C=C5)O)OC)O2)C(=O)C6=C(C=C(C=C6OC)OC)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C(C=C3C(=CC4=C(C3=O)C=C(O4)C5=CC(=C(C=C5)O)OC)O2)C(=O)C6=C(C=C(C=C6OC)OC)O
• InChI: InChI=1S/C34H26O10/c1-39-19-8-5-17(6-9-19)34-23(33(38)31-25(36)12-20(40-2)13-30(31)42-4)14-21-28(44-34)16-27-22(32(21)37)15-26(43-27)18-7-10-24(35)29(11-18)41-3/h5-16,35-36H,1-4H3
• InChI Key: CRGCVJNINHYLJP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₁₀
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.15259702 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.50
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9683	96.83%
Caco-2	-	0.8199	81.99%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8541	85.41%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.8893	88.93%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9635	96.35%
P-glycoprotein inhibitior	+	0.9078	90.78%
P-glycoprotein substrate	+	0.5060	50.60%
CYP3A4 substrate	+	0.6507	65.07%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8299	82.99%
CYP3A4 inhibition	-	0.6782	67.82%
CYP2C9 inhibition	+	0.5401	54.01%
CYP2C19 inhibition	+	0.5984	59.84%
CYP2D6 inhibition	-	0.7485	74.85%
CYP1A2 inhibition	+	0.6553	65.53%
CYP2C8 inhibition	+	0.8412	84.12%
CYP inhibitory promiscuity	+	0.6609	66.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4366	43.66%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.8378	83.78%
Skin irritation	-	0.7807	78.07%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7808	78.08%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9087	90.87%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7620	76.20%
Acute Oral Toxicity (c)	II	0.4562	45.62%
Estrogen receptor binding	+	0.8833	88.33%
Androgen receptor binding	+	0.9293	92.93%
Thyroid receptor binding	+	0.6615	66.15%
Glucocorticoid receptor binding	+	0.8585	85.85%
Aromatase binding	+	0.5757	57.57%
PPAR gamma	+	0.8175	81.75%
Honey bee toxicity	-	0.8155	81.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9306	93.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	98.09%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.03%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.85%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.77%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.64%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.89%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	92.80%	93.31%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.49%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.68%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.09%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.67%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.44%	93.65%
CHEMBL3194	P02766	Transthyretin	86.61%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.52%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.42%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.64%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.41%	92.94%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.64%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.60%	81.11%
CHEMBL4208	P20618	Proteasome component C5	83.46%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.97%	98.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.40%	95.78%

Plants that contains it

• Cissampelos pareira

Cross-Links

• PubChem: 101757107
• LOTUS: LTS0199516
• wikiData: Q104968528