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COCONUT Compound
[(2~{R},4~{a}~{S},8~{S},8~{a}~{S})-4,4,8~{a}-trimethyl-7-methylene-8-[(2~{E})-3-methylpenta-2,4-dienyl]decalin-2-yl] acetate
CNP0197635.1 · C22H34O2 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | [(2~{R},4~{a}~{S},8~{S},8~{a}~{S})-4,4,8~{a}-trimethyl-7-methylene-8-[(2~{E})-3-methylpenta-2,4-dienyl]decalin-2-yl] acetate |
|---|---|
| COCONUT ID | CNP0197635.1 |
| InChIKey | FURHYCBPWRCHKE-RRASFTJPSA-N |
| InChI | InChI=1S/C22H34O2/c1-8-15(2)9-11-19-16(3)10-12-20-21(5,6)13-18(24-17(4)23)14-22(19,20)7/h8-9,18-20H,1,3,10-14H2,2,4-7H3/b15-9+/t18-,19+,20+,22-/m1/s1 |
| SMILES | C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)C[C@@H](OC(C)=O)C[C@]12C |
Properties
| Molecular Formula | C22H34O2 |
|---|---|
| Molecular Weight | 330.51 |
| Exact Mass | 330.25588 |
| Log P (ALogP) | 5.85 |
| TPSA | 26.30 |
| H-Bond Donors / Acceptors | 0 / 2 |
| Rotatable Bonds | 4 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.37 |
| NP-likeness | 3.24 |
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.