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COCONUT Compound

(2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol

CNP0242100.6 · C28H48O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol
IUPAC Name(2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
COCONUT IDCNP0242100.6
InChIKeyWGVKWNUPNGFDFJ-CBIUGAAKSA-N
InChIInChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21?,22?,28-/m1/s1
SMILESCC1=CC(O)=C(C)C2=C1O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)CC2

Properties

Molecular FormulaC28H48O2
Molecular Weight416.69
Exact Mass416.36543
Log P (ALogP)8.53
TPSA29.46
H-Bond Donors / Acceptors1 / 2
Rotatable Bonds12
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.37
NP-likeness1.61

Classification

NP PathwayTerpenoids
NP SuperclassMeroterpenoids
NP ClassPrenyl quinone meroterpenoids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT

References (4)

  1. 10.1002/CHIN.200603175
  2. 10.1007/BF01201582
  3. 10.1007/BF01201765
  4. 10.1021/JF050342U

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.