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COCONUT Compound
(+)-Isoajmaline
CNP0243746.12 · C20H26N2O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (+)-Isoajmaline |
|---|---|
| IUPAC Name | (1~{R},9~{R},10~{S},12~{R},13~{R},14~{S},16~{S},17~{S},18~{R})-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0^{1,9}.0^{2,7}.0^{10,15}.0^{12,17}]nonadeca-2,4,6-triene-14,18-diol |
| COCONUT ID | CNP0243746.12 |
| CAS | 6989-79-3 |
| InChIKey | CJDRUOGAGYHKKD-MMIPIFCTSA-N |
| InChI | InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11+,14+,15+,16+,17+,18-,19+,20-/m1/s1 |
| SMILES | CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@H]1O |
Properties
| Molecular Formula | C20H26N2O2 |
|---|---|
| Molecular Weight | 326.44 |
| Exact Mass | 326.19943 |
| Log P (ALogP) | 1.55 |
| TPSA | 46.94 |
| H-Bond Donors / Acceptors | 2 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.82 |
| NP-likeness | 2.37 |
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.