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COCONUT Compound

(1~{R},2~{R})-1-(4-hydroxyphenyl)propane-1,2,3-triol

CNP0286437.2 · C9H12O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(1~{R},2~{R})-1-(4-hydroxyphenyl)propane-1,2,3-triol
COCONUT IDCNP0286437.2
InChIKeyDGMSJCVOBYTYTE-RKDXNWHRSA-N
InChIInChI=1S/C9H12O4/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-13H,5H2/t8-,9-/m1/s1
SMILESOC[C@@H](O)[C@H](O)C1=CC=C(O)C=C1

Properties

Molecular FormulaC9H12O4
Molecular Weight184.19
Exact Mass184.07356
Log P (ALogP)-0.22
TPSA80.92
H-Bond Donors / Acceptors4 / 4
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness1.33

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical Subclass1-hydroxy-2-unsubstituted benzenoids

Reported in GR-MAPs Plants

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

References (2)

  1. 10.1080/10286020.2010.481260
  2. 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.