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COCONUT Compound

(2~{R},3~{R})-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-7-ol

CNP0192008.1 · C19H22O6 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name(2~{R},3~{R})-2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-2,3-dihydrobenzofuran-7-ol
COCONUT IDCNP0192008.1
InChIKeyPKORXOLYTWDULG-KSSFIOAISA-N
InChIInChI=1S/C19H22O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h4-5,7-9,14,18,20-23H,2-3,6,10H2,1H3/t14-,18-/m0/s1
SMILESCOC1=CC([C@@H]2OC3=C(O)C=C(CCCO)C=C3[C@@H]2CO)=CC=C1O

Properties

Molecular FormulaC19H22O6
Molecular Weight346.38
Exact Mass346.14164
Log P (ALogP)2.24
TPSA99.38
H-Bond Donors / Acceptors4 / 6
Rotatable Bonds6
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness1.88

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassLignans
NP ClassNeolignans
Chemical SuperclassPhenylpropanoids and polyketides
Chemical Class2-arylbenzofuran flavonoids
Chemical Subclass2-arylbenzofuran flavonoids

Reported in GR-MAPs Plants

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

References (4)

  1. 10.1016/0031-9422(80)83107-4
  2. 10.1016/0031-9422(95)00144-V
  3. 10.1016/0031-9422(96)00122-7
  4. 10.1016/S0031-9422(96)00388-3

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.