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COCONUT Compound
1-[(3~{S},12~{R},14~{S},17~{S})-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CNP0264525.2 · C21H32O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | 1-[(3~{S},12~{R},14~{S},17~{S})-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone |
|---|---|
| COCONUT ID | CNP0264525.2 |
| InChIKey | NWFNMRFBJUONKD-SIQHXTPISA-N |
| InChI | InChI=1S/C21H32O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16?,17?,18+,19?,20?,21-/m0/s1 |
| SMILES | CC(=O)[C@H]1CC[C@]2(O)C3CC=C4C[C@@H](O)CCC4(C)C3C[C@@H](O)C12C |
Properties
| Molecular Formula | C21H32O4 |
|---|---|
| Molecular Weight | 348.48 |
| Exact Mass | 348.23006 |
| Log P (ALogP) | 2.60 |
| TPSA | 77.76 |
| H-Bond Donors / Acceptors | 3 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.64 |
| NP-likeness | 3.04 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Pregnane steroids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Pregnane steroids |
Reported in GR-MAPs Plants
| Glycyrrhiza glabra | as “Glycyrrhiza glabra” in COCONUT |
|---|
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.