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COCONUT Compound

vanillin

CNP0270199.0 · C8H8O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namevanillin
IUPAC Name4-hydroxy-3-methoxy-benzaldehyde
COCONUT IDCNP0270199.0
CAS121-33-5
InChIKeyMWOOGOJBHIARFG-UHFFFAOYSA-N
InChIInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
SMILESCOC1=CC(C=O)=CC=C1O

Properties

Molecular FormulaC8H8O3
Molecular Weight152.15
Exact Mass152.04734
Log P (ALogP)1.21
TPSA46.53
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.65
NP-likeness0.85

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassMethoxyphenols

Reported in GR-MAPs Plants

Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Artemisia annua as “Artemisia annua” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Zingiber zerumbet as “Zingiber zerumbet” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Cinnamomum verum as “Cinnamomum zeylanicum” in COCONUT
Cestrum nocturnum as “Cestrum nocturnum” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (303)

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  14. 10.1002/JCCS.199900010
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  16. 10.1002/JCCS.200200066
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  19. 10.1002/JCCS.200400159
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  27. 10.1002/PCA.2800050108
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  30. 10.1007/BF00034853
  31. 10.1007/BF00048188
  32. 10.1007/BF00367119
  33. 10.1007/BF00381261
  34. 10.1007/BF00563355
  35. 10.1007/BF00563835
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  40. 10.1007/BF00629948

Showing 40 of 303. See all references on COCONUT.

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.