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COCONUT Compound
Glyuranolide
CNP0386636.2 · C31H44O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Glyuranolide |
|---|---|
| IUPAC Name | methyl (1~{R},2~{R},5~{R},6~{R},9~{R},11~{S},14~{S},15~{R},19~{S},21~{R})-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}]tetracos-17-ene-5-carboxylate |
| COCONUT ID | CNP0386636.2 |
| CAS | 123914-44-3 |
| InChIKey | MKDSBDQLSLPNOQ-YDJDNKAXSA-N |
| InChI | InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,27+,28+,29-,30+,31+/m0/s1 |
| SMILES | COC(=O)[C@@]12CC[C@@]3(C)[C@H]4C[C@@](C)(C[C@H]3C1=CC(=O)[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)O4 |
Properties
| Molecular Formula | C31H44O6 |
|---|---|
| Molecular Weight | 512.69 |
| Exact Mass | 512.31379 |
| Log P (ALogP) | 5.02 |
| TPSA | 89.90 |
| H-Bond Donors / Acceptors | 1 / 6 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.50 |
| NP-likeness | 3.01 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Oleanane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Oxosteroids |
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.