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COCONUT Compound

5-Methylmellein

CNP0152305.1 · C11H12O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5-Methylmellein
IUPAC Name(3~{R})-8-hydroxy-3,5-dimethyl-isochroman-1-one
COCONUT IDCNP0152305.1
CAS7734-92-1
InChIKeyYETSBBYQOFXYGV-SSDOTTSWSA-N
InChIInChI=1S/C11H12O3/c1-6-3-4-9(12)10-8(6)5-7(2)14-11(10)13/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1
SMILESCC1=CC=C(O)C2=C1C[C@@H](C)OC2=O

Properties

Molecular FormulaC11H12O3
Molecular Weight192.21
Exact Mass192.07864
Log P (ALogP)1.80
TPSA46.53
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness1.54

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassIsocoumarins
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzopyrans
Chemical Subclass2-benzopyrans

Reported in GR-MAPs Plants

Azadirachta indica as “Azadirachta indica” in COCONUT

References (11)

  1. 10.1002/EJOC.200500471
  2. 10.1007/S10600-011-0086-Z
  3. 10.1016/0031-9422(91)84139-J
  4. 10.1021/NP049621M
  5. 10.1021/NP800192F
  6. 10.1021/NP900650C
  7. 10.1021/np800192f
  8. 10.1021/np900650c
  9. 10.1111/J.1574-695X.2007.00331.X
  10. 10.1271/BBB1961.48.3151
  11. 10.1271/BBB1961.50.997

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.