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COCONUT Compound
[(4aR,5S,6S,8aR)-8a-(acetyloxymethyl)-5,6-dimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate
CNP0245402.1 · C24H34O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | [(4aR,5S,6S,8aR)-8a-(acetyloxymethyl)-5,6-dimethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]methyl acetate |
|---|---|
| IUPAC Name | [(4~{a}~{R},5~{S},6~{S},8~{a}~{R})-8~{a}-(acetoxymethyl)-5,6-dimethyl-5-[(2~{E})-3-methylpenta-2,4-dienyl]-3-oxo-4~{a},6,7,8-tetrahydro-4~{H}-naphthalen-1-yl]methyl acetate |
| COCONUT ID | CNP0245402.1 |
| InChIKey | QHDZTMQWNIFZKY-IILVVSKTSA-N |
| InChI | InChI=1S/C24H34O5/c1-7-16(2)8-10-23(6)17(3)9-11-24(15-29-19(5)26)20(14-28-18(4)25)12-21(27)13-22(23)24/h7-8,12,17,22H,1,9-11,13-15H2,2-6H3/b16-8+/t17-,22+,23-,24-/m0/s1 |
| SMILES | C=C/C(C)=C/C[C@@]1(C)[C@@H](C)CC[C@]2(COC(C)=O)C(COC(C)=O)=CC(=O)C[C@@H]21 |
Properties
| Molecular Formula | C24H34O5 |
|---|---|
| Molecular Weight | 402.53 |
| Exact Mass | 402.24062 |
| Log P (ALogP) | 4.57 |
| TPSA | 69.67 |
| H-Bond Donors / Acceptors | 0 / 5 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.46 |
| NP-likeness | 2.87 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Colensane and Clerodane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Cymbopogon flexuosus | as “Cymbopogon flexuosus” 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.