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COCONUT Compound
(4~{E},5~{R})-4-[2-[(1~{R},4~{a}~{R},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-5-hydroxy-tetrahydrofuran-3-one
CNP0110871.1 · C20H30O5 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (4~{E},5~{R})-4-[2-[(1~{R},4~{a}~{R},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-5-hydroxy-tetrahydrofuran-3-one |
|---|---|
| COCONUT ID | CNP0110871.1 |
| InChIKey | ASLUCFFROXVMFL-HIMCZHOFSA-N |
| InChI | InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14,16-18,21,23-24H,1,4,6-11H2,2-3H3/b13-5-/t14-,16-,17-,18-,19+,20+/m1/s1 |
| SMILES | C=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)CO[C@H]1O |
Properties
| Molecular Formula | C20H30O5 |
|---|---|
| Molecular Weight | 350.46 |
| Exact Mass | 350.20932 |
| Log P (ALogP) | 1.96 |
| TPSA | 86.99 |
| H-Bond Donors / Acceptors | 3 / 5 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.53 |
| NP-likeness | 3.36 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Organoheterocyclic compounds |
| Chemical Class | Dihydrofurans |
| Chemical Subclass | Furanones |
Reported in GR-MAPs Plants
| Andrographis paniculata | as “Andrographis paniculata” 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.