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COCONUT Compound
Ajmalimine
CNP0424769.2 · C30H36N2O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Ajmalimine |
|---|---|
| IUPAC Name | [(9~{R},10~{S},13~{S},14~{R},16~{S},18~{R})-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate |
| COCONUT ID | CNP0424769.2 |
| CAS | 59846-31-0 |
| InChIKey | JCRQPLRRHXVYJF-QVDNGVAISA-N |
| InChI | InChI=1S/C30H36N2O6/c1-6-16-17-13-20-26-30(18-9-7-8-10-19(18)31(26)2)14-21(32(20)28(16)33)24(17)27(30)38-29(34)15-11-22(35-3)25(37-5)23(12-15)36-4/h7-12,16-17,20-21,24,26-28,33H,6,13-14H2,1-5H3/t16-,17?,20-,21-,24?,26-,27+,28+,30?/m0/s1 |
| SMILES | CC[C@H]1C2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5C45C[C@@H](C2[C@H]5OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)N3[C@@H]1O |
Properties
| Molecular Formula | C30H36N2O6 |
|---|---|
| Molecular Weight | 520.63 |
| Exact Mass | 520.25734 |
| Log P (ALogP) | 3.45 |
| TPSA | 80.70 |
| H-Bond Donors / Acceptors | 1 / 8 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.58 |
| NP-likeness | 1.77 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Tryptophan alkaloids |
| NP Class | Corynanthe type |
| Chemical Superclass | Alkaloids and derivatives |
| Chemical Class | Ajmaline-sarpagine alkaloids |
| Chemical Subclass | Ajmaline-sarpagine alkaloids |
Reported in GR-MAPs Plants
| Rauvolfia serpentina | as “Rauvolfia Serpentina” in COCONUT |
|---|
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.