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COCONUT Compound
CNP0143130.2
CNP0143130.2 · C46H72N2O18 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0143130.2 |
|---|---|
| InChIKey | GAHUNWOQRNFUAG-GALHVGSHSA-N |
| InChI | InChI=1S/C46H72N2O18/c1-26(50)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-34(51)47-20-19-27-22-48-30-18-17-28(21-29(27)30)63-46-43(60)40(57)37(54)33(66-46)25-62-45-42(59)39(56)36(53)32(65-45)24-61-44-41(58)38(55)35(52)31(23-49)64-44/h2-3,6,8,17-18,21-22,26,31-33,35-46,48-50,52-60H,4-5,7,9-16,19-20,23-25H2,1H3,(H,47,51)/b3-2-,8-6-/t26-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+/m0/s1 |
| SMILES | C[C@H](O)CCCCCC/C=C\C/C=C\CCCCC(=O)NCCC1=CNC2=CC=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C12 |
Properties
| Molecular Formula | C46H72N2O18 |
|---|---|
| Molecular Weight | 941.08 |
| Exact Mass | 940.47801 |
| Log P (ALogP) | -0.56 |
| TPSA | 322.80 |
| H-Bond Donors / Acceptors | 13 / 18 |
| Rotatable Bonds | 26 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.04 |
| NP-likeness | 0.96 |
Classification
| NP Pathway | Fatty acids |
|---|---|
| NP Superclass | |
| NP Class | |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Withania somnifera | as “Withania somnifera” 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.