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COCONUT Compound
CNP0151864.6
CNP0151864.6 · C28H38O6 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0151864.6 |
|---|---|
| InChIKey | FAZIYUIDUNHZRG-DYSLXQIYSA-N |
| InChI | InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17-,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 |
| SMILES | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[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 | C28H38O6 |
|---|---|
| Molecular Weight | 470.61 |
| Exact Mass | 470.26684 |
| Log P (ALogP) | 3.50 |
| TPSA | 96.36 |
| H-Bond Donors / Acceptors | 2 / 6 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.47 |
| NP-likeness | 3.43 |
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.