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COCONUT Compound
Cathanneine
CNP0303391.2 · C24H30N2O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Cathanneine |
|---|---|
| IUPAC Name | methyl (1~{R},9~{R},11~{R},12~{S},13~{R},19~{R})-11-acetoxy-12-ethyl-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.1^{10,13}.0^{1,9}.0^{2,7}.0^{16,19}]icosa-2,4,6-triene-10-carboxylate |
| COCONUT ID | CNP0303391.2 |
| InChIKey | HHQSRWIDLJYBKB-GIVWIRLFSA-N |
| InChI | InChI=1S/C24H30N2O5/c1-5-22-17-10-12-26-13-11-23(18(22)26)15-8-6-7-9-16(15)25(3)19(23)24(31-17,21(28)29-4)20(22)30-14(2)27/h6-9,17-20H,5,10-13H2,1-4H3/t17-,18+,19-,20-,22-,23-,24?/m1/s1 |
| SMILES | CC[C@]12[C@@H]3N4CC[C@H]1OC(C(=O)OC)([C@@H]1N(C)C5=CC=CC=C5[C@]31CC4)[C@@H]2OC(C)=O |
Properties
| Molecular Formula | C24H30N2O5 |
|---|---|
| Molecular Weight | 426.51 |
| Exact Mass | 426.21547 |
| Log P (ALogP) | 1.87 |
| TPSA | 68.31 |
| H-Bond Donors / Acceptors | 0 / 7 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.68 |
| NP-likeness | 1.83 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Tryptophan alkaloids |
| NP Class | Aspidosperma type |
| Chemical Superclass | Alkaloids and derivatives |
| Chemical Class | Aspidospermatan-type alkaloids |
| Chemical Subclass | Aspidospermatan-type alkaloids |
Reported in GR-MAPs Plants
| Catharanthus roseus | as “Catharanthus roseus (L.) G. Don” in COCONUT |
|---|
References (1)
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.