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COCONUT Compound
CNP0187645.2
CNP0187645.2 · C38H62N2O13 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0187645.2 |
|---|---|
| InChIKey | RTGZQVQPBBBFOC-WINRSWRTSA-N |
| InChI | InChI=1S/C38H62N2O13/c1-2-24(42)13-11-9-7-5-3-4-6-8-10-12-14-30(43)39-18-17-23-20-40-27-16-15-25(19-26(23)27)51-38-36(49)34(47)32(45)29(53-38)22-50-37-35(48)33(46)31(44)28(21-41)52-37/h15-16,19-20,24,28-29,31-38,40-42,44-49H,2-14,17-18,21-22H2,1H3,(H,39,43)/t24-,28+,29+,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1 |
| SMILES | CC[C@H](O)CCCCCCCCCCCCC(=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 | C38H62N2O13 |
|---|---|
| Molecular Weight | 754.92 |
| Exact Mass | 754.42519 |
| Log P (ALogP) | 1.28 |
| TPSA | 243.65 |
| H-Bond Donors / Acceptors | 10 / 13 |
| Rotatable Bonds | 23 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.07 |
| NP-likeness | 0.89 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| 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.