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COCONUT Compound

BDBM84979

CNP0602823.0 · C21H20O12 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameBDBM84979
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-chromen-4-one
COCONUT IDCNP0602823.0
InChIKeyOFVMWMCWOZJOOS-UHFFFAOYSA-N
InChIInChI=1S/C21H20O12/c22-6-13-15(27)17(29)20(21(30)32-13)33-19-16(28)14-11(26)4-8(23)5-12(14)31-18(19)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,20-27,29-30H,6H2
SMILESO=C1C(OC2C(O)OC(CO)C(O)C2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12

Properties

Molecular FormulaC21H20O12
Molecular Weight464.38
Exact Mass464.09548
Log P (ALogP)-0.54
TPSA210.51
H-Bond Donors / Acceptors8 / 12
Rotatable Bonds4
Lipinski's Rule of 5 Violations2
QED Drug-likeness0.23
NP-likeness2.02

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassHydroxyflavonoids

Reported in GR-MAPs Plants

Ocimum basilicum as “Ocimum basilicum” in COCONUT
Artemisia annua as “Artemisia annua L.” in COCONUT
Emblica officinalis as “Phyllanthus emblica” in COCONUT
Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.