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COCONUT Compound

Montanine

CNP0203974.1 · C17H19NO4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameMontanine
IUPAC Name(1~{S},13~{S},15~{S},16~{S})-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.0^{2,10}.0^{4,8}.0^{13,18}]nonadeca-2,4(8),9,17-tetraen-15-ol
COCONUT IDCNP0203974.1
CAS642-52-4
InChIKeyMKYLOMHWHWEFCT-AJNGGQMLSA-N
InChIInChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13-,14-,15-/m0/s1
SMILESCO[C@H]1C=C2[C@H]3CN(CC4=CC5=C(C=C43)OCO5)[C@H]2C[C@@H]1O

Properties

Molecular FormulaC17H19NO4
Molecular Weight301.34
Exact Mass301.13141
Log P (ALogP)1.40
TPSA51.16
H-Bond Donors / Acceptors1 / 5
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.79
NP-likeness2.12

Classification

NP PathwayAlkaloids
NP SuperclassTyrosine alkaloids
NP ClassAmarylidaceae alkaloids
Chemical SuperclassOrganoheterocyclic compounds
Chemical ClassBenzazepines
Chemical SubclassBenzazepines

Reported in GR-MAPs Plants

Commiphora wightii as “Commiphora wightii” in COCONUT

References (6)

  1. 10.1016/J.PHYMED.2007.12.001
  2. 10.1016/S0305-1978(03)00129-7
  3. 10.1021/JA01610A045
  4. 10.1021/JO01064A076
  5. 10.1080/14786410310001608037
  6. 10.3987/COM-08-S(F)92

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.