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COCONUT Compound

(-)-Cornigerine

CNP0306706.1 · C21H21NO6 · View on COCONUT ↗

2D Structure

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Identifiers

Name(-)-Cornigerine
IUPAC Name~{N}-[(9~{S})-5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.0^{2,8}.0^{14,18}]nonadeca-1(12),2,4,7,13,18-hexaen-9-yl]acetamide
COCONUT IDCNP0306706.1
CAS6877-25-4
InChIKeyDCYAJVOKJAFSES-HNNXBMFYSA-N
InChIInChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1
SMILESCOC1=C2OCOC2=CC2=C1C1=CC=C(OC)C(=O)C=C1[C@@H](NC(C)=O)CC2

Properties

Molecular FormulaC21H21NO6
Molecular Weight383.40
Exact Mass383.13689
Log P (ALogP)2.58
TPSA83.09
H-Bond Donors / Acceptors1 / 6
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.88
NP-likeness1.05

Classification

NP PathwayAlkaloids
NP SuperclassTyrosine alkaloids
NP ClassPhenethylisoquinoline alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzodioxoles
Chemical SubclassBenzodioxoles

Reported in GR-MAPs Plants

Gloriosa superba as “Gloriosa superba” in COCONUT

References (6)

  1. 10.1016/0031-9422(89)80310-3
  2. 10.1021/ACS.JNATPROD.9B00880
  3. 10.1021/NP50052A018
  4. 10.1021/acs.jnatprod.9b00880
  5. 10.1021/np0496587
  6. 10.1080/14786410500183381

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.