×
![]()
COCONUT Compound
(2~{S},4~{a}~{R},4~{b}~{R},8~{R},8~{a}~{R})-2,4~{b},8-trimethyl-2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1,8-dicarboxylic acid
CNP0218294.1 · C19H28O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},4~{a}~{R},4~{b}~{R},8~{R},8~{a}~{R})-2,4~{b},8-trimethyl-2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1,8-dicarboxylic acid |
|---|---|
| COCONUT ID | CNP0218294.1 |
| InChIKey | FZMONKRUPXQHKO-HDKDJTITSA-N |
| InChI | InChI=1S/C19H28O4/c1-11-5-7-13-12(15(11)16(20)21)6-8-14-18(13,2)9-4-10-19(14,3)17(22)23/h11,13-14H,4-10H2,1-3H3,(H,20,21)(H,22,23)/t11-,13-,14+,18+,19+/m0/s1 |
| SMILES | C[C@H]1CC[C@H]2C(=C1C(=O)O)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O |
Properties
| Molecular Formula | C19H28O4 |
|---|---|
| Molecular Weight | 320.43 |
| Exact Mass | 320.19876 |
| Log P (ALogP) | 4.10 |
| TPSA | 74.60 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.80 |
| NP-likeness | 2.41 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Pimarane and Isopimarane 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.