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COCONUT Compound
CNP0251943.2
CNP0251943.2 · C40H58N2O13 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0251943.2 |
|---|---|
| InChIKey | ADWDXCCYYOMYSV-NXKLOTSVSA-N |
| InChI | InChI=1S/C40H58N2O13/c1-25(44)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-32(45)41-20-19-26-22-42-29-18-17-27(21-28(26)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h2-3,6-9,13,15,17-18,21-22,25,30-31,33-40,42-44,46-51H,4-5,10-12,14,16,19-20,23-24H2,1H3,(H,41,45)/b3-2-,8-6-,9-7-,15-13-/t25-,30-,31-,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1 |
| SMILES | C[C@@H](O)/C=C\C/C=C\C/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](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C12 |
Properties
| Molecular Formula | C40H58N2O13 |
|---|---|
| Molecular Weight | 774.91 |
| Exact Mass | 774.39389 |
| Log P (ALogP) | 1.17 |
| TPSA | 243.65 |
| H-Bond Donors / Acceptors | 10 / 13 |
| Rotatable Bonds | 21 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.06 |
| NP-likeness | 1.15 |
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.