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COCONUT Compound
CCG-36030
CNP0136376.2 · C35H44N2O9 · View on COCONUT ↗
2D Structure
Identifiers
| Name | CCG-36030 |
|---|---|
| IUPAC Name | methyl (1~{S},15~{S},17~{R},18~{R},19~{S},20~{R})-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| COCONUT ID | CNP0136376.2 |
| InChIKey | PYYLUPQQQNZLDO-PXEYFWSESA-N |
| InChI | InChI=1S/C35H44N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24-,26+,29-,31+,34+/m1/s1 |
| SMILES | COC(=O)[C@H]1[C@@H]2C[C@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)CCC2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1OC)C1=CC=C(OC)C=C1N4 |
Properties
| Molecular Formula | C35H44N2O9 |
|---|---|
| Molecular Weight | 636.74 |
| Exact Mass | 636.30468 |
| Log P (ALogP) | 4.49 |
| TPSA | 117.78 |
| H-Bond Donors / Acceptors | 1 / 10 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.32 |
| NP-likeness | 0.95 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Tryptophan alkaloids |
| NP Class | Yohimbine-like alkaloids |
| Chemical Superclass | Alkaloids and derivatives |
| Chemical Class | Corynanthean-type alkaloids |
| Chemical Subclass | Corynanthean-type alkaloids |
Reported in GR-MAPs Plants
| Rauvolfia serpentina | as “Rauvolfia serpentina; Rauwolfia 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.