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COCONUT Compound
(1~{R},2~{R},3~{R},4~{S},5~{R},6~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S},18~{S})-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-8,9,14-triol
CNP0229820.1 · C25H41NO7 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},2~{R},3~{R},4~{S},5~{R},6~{S},8~{R},9~{S},10~{S},13~{R},14~{R},17~{S},18~{S})-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-8,9,14-triol |
|---|---|
| COCONUT ID | CNP0229820.1 |
| InChIKey | YPJNTJHXPKFINJ-QRMYGITRSA-N |
| InChI | InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)16(27)7-8-23-14-9-13-15(31-3)10-24(28,17(14)18(13)32-4)25(29,21(23)26)20(33-5)19(22)23/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20+,21+,22+,23-,24-,25-/m1/s1 |
| SMILES | CCN1C[C@]2(COC)[C@H](O)CC[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14 |
Properties
| Molecular Formula | C25H41NO7 |
|---|---|
| Molecular Weight | 467.60 |
| Exact Mass | 467.28830 |
| Log P (ALogP) | 0.27 |
| TPSA | 100.85 |
| H-Bond Donors / Acceptors | 3 / 8 |
| Rotatable Bonds | 6 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.51 |
| NP-likeness | 3.37 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Pseudoalkaloids |
| NP Class | Terpenoid alkaloids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Mucuna pruriens | as “Mucuna pruriens” 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.