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COCONUT Compound

[(2~{S},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl] (2~{S})-2-methylbutanoate

CNP0359228.1 · C33H40O15 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name[(2~{S},3~{S},4~{R},5~{R},6~{S})-4,5-dihydroxy-6-methyl-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3-yl] (2~{S})-2-methylbutanoate
COCONUT IDCNP0359228.1
InChIKeyQPRBEFUOPKPWPH-NCGUVLRUSA-N
InChIInChI=1S/C33H40O15/c1-5-14(2)31(41)48-30-28(39)25(36)15(3)44-33(30)43-13-23-26(37)27(38)29(40)32(47-23)45-18-10-19(34)24-20(35)12-21(46-22(24)11-18)16-6-8-17(42-4)9-7-16/h6-12,14-15,23,25-30,32-34,36-40H,5,13H2,1-4H3/t14-,15-,23+,25-,26+,27-,28+,29+,30-,32+,33-/m0/s1
SMILESCC[C@H](C)C(=O)O[C@@H]1[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(OC)C=C5)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H](O)[C@H]1O

Properties

Molecular FormulaC33H40O15
Molecular Weight676.67
Exact Mass676.23672
Log P (ALogP)0.80
TPSA224.04
H-Bond Donors / Acceptors6 / 15
Rotatable Bonds10
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.16
NP-likeness1.89

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavones
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana wallichii” 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.