2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one

Details

• Internal ID: f6f89ba3-8b1f-48bd-b17f-8239e2b679ff
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
• InChI: InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
• InChI Key: AFOKZNPZDXHDHD-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₇
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.16785316 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 4.10

Synonyms

• 62949-93-3
• Oxydihydromorusin
• Oxydihydromorusi
• 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
• IA6I4SG21V
• DTXSID80212149
• 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYLPYRANO(2,3-H)CHROMEN-4-ONE
• 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one
• 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
• RefChem:909092
• DTXCID30134640
• CHEMBL1719948
• 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-pyrano[2,3-h]chromen-4-one
• 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-pyrano[2,3-f]chromen-4-one
• Oxyhydromorusin
• 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo(1,2-b:4,3-b')dipyran-4-one
• 2-(2,4-Dihydroxy-phenyl)-5-hydroxy-3-(3-hydroxy-3-methyl-butyl)-8,8-dimethyl-8H-benzo[1,2-b:4,3-b']dipyran-4-one
• UNII-IA6I4SG21V
• MLS000697725
• SCHEMBL5918073
• CHEBI:175531
• HMS2267M17
• HY-N2299
• BDBM50343138
• LMPK12110919
• MFCD20274678
• AKOS032948831
• FS-8902
• NCGC00247530-01
• DA-65616
• SMR000470983
• CS-0019626
• C17868
• B0005-190275
• 2-(2,4-Dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, 9CI
• 4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 2-(2,4-DIHYDROXYPHENYL)-5-HYDROXY-3-(3-HYDROXY-3-METHYLBUTYL)-8,8-DIMETHYL-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL220	P22303	Acetylcholinesterase	3100 nM	Ki	DOI: 10.1007/s00044-012-0353-y
CHEMBL1914	P06276	Butyrylcholinesterase	1700 nM	IC50	DOI: 10.1007/s00044-012-0353-y

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.69%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.13%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.27%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	88.79%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.89%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.99%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.35%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.72%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.15%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	82.87%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.90%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.69%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.61%	80.78%

Plants that contains it

• Morus alba
• Morus mongolica

Cross-Links

• PubChem: 5481968
• NPASS: NPC217083
• ChEMBL: CHEMBL1719948
• LOTUS: LTS0231362
• wikiData: Q72493261