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COCONUT Compound

3,14-dihydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one

CNP0244531.0 · C21H18O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3,14-dihydroxy-5-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
IUPAC Name1,9-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one
COCONUT IDCNP0244531.0
InChIKeyPVKQULHHWVQXLE-UHFFFAOYSA-N
InChIInChI=1S/C21H18O6/c1-10(2)4-6-13-14(25-3)9-16-18(19(13)23)20-17(21(24)27-16)12-7-5-11(22)8-15(12)26-20/h4-5,7-9,22-23H,6H2,1-3H3
SMILESCOC1=CC2=C(C(O)=C1CC=C(C)C)C1=C(C(=O)O2)C2=CC=C(O)C=C2O1

Properties

Molecular FormulaC21H18O6
Molecular Weight366.37
Exact Mass366.11034
Log P (ALogP)4.62
TPSA93.04
H-Bond Donors / Acceptors2 / 6
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.41
NP-likeness1.83

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassIsoflavonoids
NP ClassCoumestan
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassCoumestans

Reported in GR-MAPs Plants

Glycyrrhiza glabra as “Glycyrrhiza glabra” in COCONUT

References (4)

  1. 10.1016/0031-9422(76)85130-8
  2. 10.1016/S0031-9422(00)88812-3
  3. 10.1016/S0031-9422(00)97044-4
  4. 10.1248/CPB.37.2239

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.