3-(2,4-Dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-2-[4-[2-hydroxy-5-[5-hydroxy-6-[7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]-7-methoxy-4-oxochromen-2-yl]phenoxy]phenyl]furo[2,3-g]chromen-8-one

Details

• Internal ID: 2f08e0f1-c9ae-4da4-8f2f-86762bf12fbd
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 3-(2,4-dihydroxy-6-methoxybenzoyl)-6-(3,4-dimethoxyphenyl)-9-hydroxy-2-[4-[2-hydroxy-5-[5-hydroxy-6-[7-hydroxy-5-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]-7-methoxy-4-oxochromen-2-yl]phenoxy]phenyl]furo[2,3-g]chromen-8-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC(=C(C=C6)O)OC7=CC=C(C=C7)C8=C(C9=CC1=C(C(=O)C=C(O1)C1=CC(=C(C=C1)OC)OC)C(=C9O8)O)C(=O)C1=C(C=C(C=C1OC)O)O)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)O)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC(=C(C=C6)O)OC7=CC=C(C=C7)C8=C(C9=CC1=C(C(=O)C=C(O1)C1=CC(=C(C=C1)OC)OC)C(=C9O8)O)C(=O)C1=C(C=C(C=C1OC)O)O)OC
• InChI: InChI=1S/C66H46O21/c1-77-35-13-7-30(8-14-35)65-59(62(75)57-48(81-5)23-34(68)24-50(57)86-65)58-49(82-6)28-52-55(61(58)74)40(71)26-43(85-52)31-11-17-38(69)45(19-31)83-36-15-9-29(10-16-36)64-53(60(73)54-39(70)21-33(67)22-47(54)80-4)37-25-51-56(63(76)66(37)87-64)41(72)27-44(84-51)32-12-18-42(78-2)46(20-32)79-3/h7-28,67-70,74,76H,1-6H3
• InChI Key: YKVJEEMUCBKKCU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₄₆O₂₁
• Molecular Weight: 1175.10 g/mol
• Exact Mass: 1174.25315847 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: 11.60
• Atomic LogP (AlogP): 12.40
• H-Bond Acceptor: 21
• H-Bond Donor: 6
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9360	93.60%
Caco-2	-	0.8580	85.80%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7471	74.71%
OATP2B1 inhibitior	+	0.5675	56.75%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.8697	86.97%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8947	89.47%
P-glycoprotein inhibitior	+	0.7544	75.44%
P-glycoprotein substrate	+	0.7551	75.51%
CYP3A4 substrate	+	0.7253	72.53%
CYP2C9 substrate	-	0.8007	80.07%
CYP2D6 substrate	-	0.8329	83.29%
CYP3A4 inhibition	+	0.5728	57.28%
CYP2C9 inhibition	-	0.5299	52.99%
CYP2C19 inhibition	+	0.5117	51.17%
CYP2D6 inhibition	-	0.7036	70.36%
CYP1A2 inhibition	+	0.6316	63.16%
CYP2C8 inhibition	+	0.9088	90.88%
CYP inhibitory promiscuity	+	0.7558	75.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4393	43.93%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7236	72.36%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8954	89.54%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7576	75.76%
Acute Oral Toxicity (c)	III	0.4690	46.90%
Estrogen receptor binding	+	0.7800	78.00%
Androgen receptor binding	+	0.8861	88.61%
Thyroid receptor binding	+	0.6344	63.44%
Glucocorticoid receptor binding	+	0.6789	67.89%
Aromatase binding	+	0.6718	67.18%
PPAR gamma	+	0.7347	73.47%
Honey bee toxicity	-	0.7134	71.34%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9135	91.35%

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	99.33%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.53%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.63%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.14%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.92%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.92%	95.56%
CHEMBL3194	P02766	Transthyretin	94.90%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.97%	94.42%
CHEMBL4208	P20618	Proteasome component C5	93.86%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.86%	86.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.61%	95.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.19%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.39%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.92%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.78%	99.23%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	88.64%	98.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.82%	86.92%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.26%	90.71%
CHEMBL4530	P00488	Coagulation factor XIII	84.48%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.29%	93.65%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.43%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.25%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%

Plants that contains it

• Aristolochia ridicula

Cross-Links

• PubChem: 101717264
• LOTUS: LTS0114825
• wikiData: Q105349910