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COCONUT Compound
methyl (2~{E},5~{S})-6-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-2-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-oxo-5-(5-oxo-2~{H}-furan-4-yl)hexanoate
CNP0330094.1 · C41H60O9 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | methyl (2~{E},5~{S})-6-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-2-[2-[(1~{R},4~{a}~{S},5~{R},6~{R},8~{a}~{S})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-oxo-5-(5-oxo-2~{H}-furan-4-yl)hexanoate |
|---|---|
| COCONUT ID | CNP0330094.1 |
| InChIKey | XROWRFVLPINXAN-JFGBQPPLSA-N |
| InChI | InChI=1S/C41H60O9/c1-24-8-12-32-38(3,17-14-34(45)40(32,5)22-42)29(24)11-10-26(36(47)49-7)20-31(44)28(27-16-19-50-37(27)48)21-30-25(2)9-13-33-39(30,4)18-15-35(46)41(33,6)23-43/h10,16,28-30,32-35,42-43,45-46H,1-2,8-9,11-15,17-23H2,3-7H3/b26-10+/t28-,29+,30+,32-,33-,34+,35+,38-,39-,40-,41-/m0/s1 |
| SMILES | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C(\CC(=O)[C@@H](C[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C)C1=CCOC1=O)C(=O)OC |
Properties
| Molecular Formula | C41H60O9 |
|---|---|
| Molecular Weight | 696.92 |
| Exact Mass | 696.42373 |
| Log P (ALogP) | 5.41 |
| TPSA | 150.59 |
| H-Bond Donors / Acceptors | 4 / 9 |
| Rotatable Bonds | 11 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.13 |
| NP-likeness | 1.96 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Terpene lactones |
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.