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COCONUT Compound
(1~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(3~{S})-5-acetoxy-3-methyl-pentyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid
CNP0401865.1 · C22H36O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},4~{a}~{R},5~{S},8~{a}~{R})-5-[(3~{S})-5-acetoxy-3-methyl-pentyl]-1,4~{a}-dimethyl-6-methylene-decalin-1-carboxylic acid |
|---|---|
| COCONUT ID | CNP0401865.1 |
| InChIKey | AAPGEKMDLXBUBL-RBESUQPCSA-N |
| InChI | InChI=1S/C22H36O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/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)(CCC[C@@]2(C)C(=O)O)[C@H]1CC[C@H](C)CCOC(C)=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 | 2.66 |
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.