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COCONUT Compound

CNP0309653.1

CNP0309653.1 · C20H12O8 · View on COCONUT ↗

2D Structure

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Identifiers

COCONUT IDCNP0309653.1
InChIKeyKKEIHFGUYDHUBS-HNQUOIGGSA-N
InChIInChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+
SMILESO=C1OC2=C(C(=O)OC(/C=C/C3=CC=C(O)C(O)=C3)=C2)C2=CC(O)=C(O)C=C12

Properties

Molecular FormulaC20H12O8
Molecular Weight380.31
Exact Mass380.05322
Log P (ALogP)2.89
TPSA141.34
H-Bond Donors / Acceptors4 / 8
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.31
NP-likeness1.12

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassStyrylpyrones
NP ClassKavalactones and derivatives
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Mentha piperita as “Mentha X piperita” in COCONUT
Commiphora wightii as “Commiphora mukul” in COCONUT

References (11)

  1. 10.1002/CHIN.200446210
  2. 10.1007/S11418-008-0260-1
  3. 10.1016/J.BMCL.2006.08.016
  4. 10.1016/J.BMCL.2007.10.072
  5. 10.1016/J.BMCL.2010.07.093
  6. 10.1016/J.BMCL.2015.05.081
  7. 10.1016/j.bmcl.2010.07.093
  8. 10.1016/j.bmcl.2015.05.081
  9. 10.1021/NP030505D
  10. 10.1021/np030505d
  11. 10.1038/BJP.2008.136

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.