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COCONUT Compound

mundulinol

CNP0312687.1 · C25H26O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namemundulinol
IUPAC Name(7~{R},8~{R})-5,7-dihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
COCONUT IDCNP0312687.1
InChIKeyUNYRLLNPZQFKTP-FCHUYYIVSA-N
InChIInChI=1S/C25H26O5/c1-14(2)10-11-17-23-16(12-13-25(3,4)30-23)19(26)18-20(27)21(28)22(29-24(17)18)15-8-6-5-7-9-15/h5-10,12-13,21-22,26,28H,11H2,1-4H3/t21-,22+/m0/s1
SMILESCC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@H](C1=CC=CC=C1)[C@@H](O)C2=O

Properties

Molecular FormulaC25H26O5
Molecular Weight406.48
Exact Mass406.17802
Log P (ALogP)4.76
TPSA75.99
H-Bond Donors / Acceptors2 / 5
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.72
NP-likeness2.95

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassDihydroflavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassPyranoflavonoids

Reported in GR-MAPs Plants

Cymbopogon flexuosus as “Cymbopogon flexuosus” in COCONUT

References (9)

  1. 10.1002/EJOC.201100410
  2. 10.1016/S0031-9422(00)00322-8
  3. 10.1016/S0031-9422(98)00574-3
  4. 10.1016/S0031-9422(99)00401-X
  5. 10.1021/NP0203483
  6. 10.1021/NP0303815
  7. 10.1021/NP0303815.S001
  8. 10.1021/np0203483
  9. 10.1021/np0303815

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.