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COCONUT Compound
(1R,2S,4R,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CNP0260469.2 · C26H32O8 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (1R,2S,4R,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione |
|---|---|
| IUPAC Name | (1~{R},2~{S},4~{R},7~{S},8~{S},11~{R},12~{R},13~{S},18~{R})-7-(3-furyl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icosane-5,15,20-trione |
| COCONUT ID | CNP0260469.2 |
| InChIKey | HWAJASVMTDEFJN-KYGIBCLMSA-N |
| InChI | InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15+,16+,19+,20+,23+,24-,25+,26+/m1/s1 |
| SMILES | CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@@H]12 |
Properties
| Molecular Formula | C26H32O8 |
|---|---|
| Molecular Weight | 472.53 |
| Exact Mass | 472.20972 |
| Log P (ALogP) | 3.12 |
| TPSA | 115.57 |
| H-Bond Donors / Acceptors | 1 / 8 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.49 |
| NP-likeness | 3.18 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Limonoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” 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.