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COCONUT Compound
CNP0259486.2
CNP0259486.2 · C28H38O7 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0259486.2 |
|---|---|
| InChIKey | YVVLFLOXWMIBMK-MUCKJNAVSA-N |
| InChI | InChI=1S/C28H38O7/c1-14-12-20(34-24(31)15(14)13-29)27(4,32)18-8-7-16-21-17(9-11-25(16,18)2)26(3)19(30)6-5-10-28(26,33)23-22(21)35-23/h5-6,16-18,20-23,29,32-33H,7-13H2,1-4H3/t16-,17-,18-,20?,21-,22-,23-,25-,26-,27+,28-/m0/s1 |
| SMILES | CC1=C(CO)C(=O)OC([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 |
Properties
| Molecular Formula | C28H38O7 |
|---|---|
| Molecular Weight | 486.61 |
| Exact Mass | 486.26175 |
| Log P (ALogP) | 2.47 |
| TPSA | 116.59 |
| H-Bond Donors / Acceptors | 3 / 7 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.41 |
| NP-likeness | 3.79 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Ergostane steroids |
| 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.