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COCONUT Compound

Pachyrrhizin

CNP0333434.0 · C19H12O6 · View on COCONUT ↗

2D Structure

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Identifiers

NamePachyrrhizin
IUPAC Name6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
COCONUT IDCNP0333434.0
CAS10091-01-7
InChIKeyPENSQRMNZZWMGV-UHFFFAOYSA-N
InChIInChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3
SMILESCOC1=CC2=C(C=C1C1=CC3=CC4=C(C=C3OC1=O)OC=C4)OCO2

Properties

Molecular FormulaC19H12O6
Molecular Weight336.30
Exact Mass336.06339
Log P (ALogP)3.94
TPSA71.04
H-Bond Donors / Acceptors0 / 6
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness0.73

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassCoumarins
NP ClassFurocoumarins
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassIsoflavonoids
Chemical SubclassIsoflav-3-enes

Reported in GR-MAPs Plants

Tephrosia purpurea as “Tephrosia purpurea” in COCONUT

References (9)

  1. 10.1016/0031-9422(92)83161-Q
  2. 10.1016/j.trstmh.2003.10.008
  3. 10.1021/JA01225A061
  4. 10.1021/JO01070A057
  5. 10.1021/NP058070C
  6. 10.1021/NP50051A002
  7. 10.1021/np058070c
  8. 10.1080/14786419.2014.939081
  9. 10.1248/CPB.50.534

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.