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COCONUT Compound

CNP0317153.1

CNP0317153.1 · C18H12O9 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0317153.1
InChIKeyMRRYHTCWZKZVIH-JQIJEIRASA-N
InChIInChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+
SMILESO=C1O/C(=C(/C(=O)O)C2=CC=C(O)C(O)=C2)C(O)=C1C1=CC=C(O)C(O)=C1

Properties

Molecular FormulaC18H12O9
Molecular Weight372.29
Exact Mass372.04813
Log P (ALogP)1.83
TPSA164.75
H-Bond Donors / Acceptors6 / 8
Rotatable Bonds3
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.27
NP-likeness1.33

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassDiazotetronic acids and derivatives
NP ClassPulvinones
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Withania somnifera as “Withania somnifera” in COCONUT

References (6)

  1. 10.1016/S0031-9422(98)00319-7
  2. 10.1039/C1967000373B
  3. 10.1039/J39690002398
  4. 10.1039/c1967000373b
  5. 10.1111/J.1365-2621.1995.TB06304.X
  6. 10.1271/BBB.80759

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.