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COCONUT Compound

erythro-Guaiacylglycerol

CNP0176209.2 · C10H14O5 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Nameerythro-Guaiacylglycerol
IUPAC Name(1~{S},2~{R})-1-(4-hydroxy-3-methoxy-phenyl)propane-1,2,3-triol
COCONUT IDCNP0176209.2
CAS38916-91-5
InChIKeyLSKFUSLVUZISST-SCZZXKLOSA-N
InChIInChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1
SMILESCOC1=CC([C@H](O)[C@H](O)CO)=CC=C1O

Properties

Molecular FormulaC10H14O5
Molecular Weight214.22
Exact Mass214.08412
Log P (ALogP)-0.21
TPSA90.15
H-Bond Donors / Acceptors4 / 5
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness1.42

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassLignans
NP ClassMinor lignans
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassMethoxyphenols

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT

References (3)

  1. 10.1016/J.BMCL.2015.07.056
  2. 10.1016/j.bmcl.2015.07.056
  3. 10.3891/ACTA.CHEM.SCAND.36B-0695

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.