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COCONUT Compound

82358-44-9

CNP0173043.2 · C17H18O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name82358-44-9
IUPAC Name2,4-dimethoxy-5-[(1~{R})-1-phenylallyl]phenol
COCONUT IDCNP0173043.2
InChIKeySLLCQEPKLKMZKP-CYBMUJFWSA-N
InChIInChI=1S/C17H18O3/c1-4-13(12-8-6-5-7-9-12)14-10-15(18)17(20-3)11-16(14)19-2/h4-11,13,18H,1H2,2-3H3/t13-/m1/s1
SMILESC=C[C@H](C1=CC=CC=C1)C1=CC(O)=C(OC)C=C1OC

Properties

Molecular FormulaC17H18O3
Molecular Weight270.33
Exact Mass270.12559
Log P (ALogP)3.73
TPSA38.69
H-Bond Donors / Acceptors1 / 3
Rotatable Bonds5
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.84
NP-likeness1.04

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamoyl phenols
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassDiphenylmethanes

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (5)

  1. 10.1007/S10600-008-0027-7
  2. 10.1016/0031-9422(82)83184-1
  3. 10.1021/NP0300683
  4. 10.1248/CPB.52.1269
  5. 10.1248/CPB.56.1722

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.