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COCONUT Compound

Heptaphylline

CNP0306397.0 · C18H17NO2 · View on COCONUT ↗

2D Structure

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Identifiers

NameHeptaphylline
IUPAC Name2-hydroxy-1-(3-methylbut-2-enyl)-9~{H}-carbazole-3-carbaldehyde
COCONUT IDCNP0306397.0
CAS17750-35-5
InChIKeyICYHRFZZQCYWNF-UHFFFAOYSA-N
InChIInChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3
SMILESCC(C)=CCC1=C(O)C(C=O)=CC2=C1NC1=CC=CC=C12

Properties

Molecular FormulaC18H17NO2
Molecular Weight279.34
Exact Mass279.12593
Log P (ALogP)4.35
TPSA53.09
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness1.55

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 (13)

  1. 10.1016/0031-9422(96)00212-9
  2. 10.1016/S0031-9422(00)97778-1
  3. 10.1016/S0031-9422(99)00220-4
  4. 10.1021/NP100654M
  5. 10.1021/NP50036A038
  6. 10.1021/NP50070A025
  7. 10.1021/np100654m
  8. 10.1021/np3000365
  9. 10.1055/S-2000-8558
  10. 10.1055/S-2006-960858
  11. 10.1248/CPB.44.2231
  12. 10.1248/CPB.45.48
  13. 10.1248/CPB.56.827

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.