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COCONUT Compound

5,7-Dihydroxychromone

CNP0323885.0 · C9H6O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name5,7-Dihydroxychromone
IUPAC Name5,7-dihydroxychromen-4-one
COCONUT IDCNP0323885.0
CAS31721-94-5
InChIKeyNYCXYKOXLNBYID-UHFFFAOYSA-N
InChIInChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H
SMILESO=C1C=COC2=CC(O)=CC(O)=C12

Properties

Molecular FormulaC9H6O4
Molecular Weight178.14
Exact Mass178.02661
Log P (ALogP)1.20
TPSA70.67
H-Bond Donors / Acceptors2 / 4
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.64
NP-likeness1.71

Classification

NP PathwayPolyketides
NP SuperclassChromanes
NP ClassChromones
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzopyrans
Chemical Subclass1-benzopyrans

Reported in GR-MAPs Plants

Vitex negundo as “Vitex negundo” in COCONUT

References (14)

  1. 10.1002/JCCS.199700056
  2. 10.1002/JCCS.200200042
  3. 10.1016/0031-9422(80)83080-9
  4. 10.1016/0031-9422(82)80149-0
  5. 10.1016/J.BMCL.2015.05.089
  6. 10.1016/J.BMCL.2015.07.017
  7. 10.1016/J.JEP.2018.03.035
  8. 10.1016/S0031-9422(00)90488-6
  9. 10.1016/j.jep.2018.03.035
  10. 10.1021/ACS.JNATPROD.6B00204
  11. 10.1021/NP0304971
  12. 10.1248/CPB.42.2588
  13. 10.1248/CPB.52.345
  14. 10.1248/CPB.54.1063

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.