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COCONUT Compound

7-methoxyheptaphylline

CNP0308467.0 · C19H19NO3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name7-methoxyheptaphylline
IUPAC Name2-hydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9~{H}-carbazole-3-carbaldehyde
COCONUT IDCNP0308467.0
CAS119736-84-4
InChIKeyRJWKVZMWLOWCMX-UHFFFAOYSA-N
InChIInChI=1S/C19H19NO3/c1-11(2)4-6-15-18-16(8-12(10-21)19(15)22)14-7-5-13(23-3)9-17(14)20-18/h4-5,7-10,20,22H,6H2,1-3H3
SMILESCOC1=CC=C2C(=C1)NC1=C(CC=C(C)C)C(O)=C(C=O)C=C12

Properties

Molecular FormulaC19H19NO3
Molecular Weight309.37
Exact Mass309.13649
Log P (ALogP)4.36
TPSA62.32
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds4
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.56
NP-likeness1.43

Classification

NP PathwayAlkaloids
NP SuperclassTryptophan alkaloids
NP ClassCarbazole alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassIndoles and derivatives
Chemical SubclassCarbazoles

Reported in GR-MAPs Plants

Murraya koenigii as “Murraya koenigii” in COCONUT

References (9)

  1. 10.1021/NP100654M
  2. 10.1021/NP50060A044
  3. 10.1021/NP50070A025
  4. 10.1021/np100654m
  5. 10.1021/np3000365
  6. 10.1021/np50060a044
  7. 10.1055/S-2006-960858
  8. 10.1248/CPB.44.2231
  9. 10.1248/CPB.45.48

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.