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COCONUT Compound
(2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CNP0608581.1 · C28H38O6 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2R)-2-[(1R)-1-hydroxy-1-[(8R,9R,10R,13R,14R,17S)-8-hydroxy-13-(hydroxymethyl)-10-methyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
|---|---|
| COCONUT ID | CNP0608581.1 |
| InChIKey | SKIBMZRHZQNLCV-IMWMJUCFSA-N |
| InChI | InChI=1S/C28H38O6/c1-16-14-23(34-24(31)17(16)2)26(4,32)20-8-9-21-27(20,15-29)12-11-19-25(3)18(6-5-7-22(25)30)10-13-28(19,21)33/h5,7,10,19-21,23,29,32-33H,6,8-9,11-15H2,1-4H3/t19-,20-,21-,23-,25+,26-,27+,28+/m1/s1 |
| SMILES | CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@]4(O)CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23CO)C1 |
Properties
| Molecular Formula | C28H38O6 |
|---|---|
| Molecular Weight | 470.61 |
| Exact Mass | 470.26684 |
| Log P (ALogP) | 3.40 |
| TPSA | 104.06 |
| H-Bond Donors / Acceptors | 3 / 6 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.43 |
| NP-likeness | 3.33 |
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.