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COCONUT Compound
(3~{S})-5-[(1~{S},4~{a}~{R},5~{R},8~{a}~{R})-5-(acetoxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pentanoic acid
CNP0346003.1 · C22H36O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (3~{S})-5-[(1~{S},4~{a}~{R},5~{R},8~{a}~{R})-5-(acetoxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pentanoic acid |
|---|---|
| COCONUT ID | CNP0346003.1 |
| InChIKey | NJMFZDTYMRZXER-PJMHPDBPSA-N |
| InChI | InChI=1S/C22H36O4/c1-15(13-20(24)25)7-9-18-16(2)8-10-19-21(4,14-26-17(3)23)11-6-12-22(18,19)5/h15,18-19H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,18-,19-,21-,22+/m0/s1 |
| SMILES | C=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O |
Properties
| Molecular Formula | C22H36O4 |
|---|---|
| Molecular Weight | 364.53 |
| Exact Mass | 364.26136 |
| Log P (ALogP) | 5.22 |
| TPSA | 63.60 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 7 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.50 |
| NP-likeness | 2.77 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Labdane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” 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.