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COCONUT Compound
(1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-6-oxo-3,4,4~{b},5,10,10~{a}-hexahydro-2~{H}-phenanthrene-1-carboxylic acid
CNP0217856.2 · C20H28O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (1~{R},4~{a}~{R},4~{b}~{R},10~{a}~{R})-7-isopropyl-1,4~{a}-dimethyl-6-oxo-3,4,4~{b},5,10,10~{a}-hexahydro-2~{H}-phenanthrene-1-carboxylic acid |
|---|---|
| COCONUT ID | CNP0217856.2 |
| InChIKey | MRGKHDWUXCFJLK-JQERWDHBSA-N |
| InChI | InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15,17H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,17+,19+,20+/m0/s1 |
| SMILES | CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1=O |
Properties
| Molecular Formula | C20H28O3 |
|---|---|
| Molecular Weight | 316.44 |
| Exact Mass | 316.20384 |
| Log P (ALogP) | 4.39 |
| TPSA | 54.37 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.82 |
| NP-likeness | 2.83 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Abietane 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.