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COCONUT Compound
(2~{S},4~{a}~{R},4~{b}~{R},8~{R},8~{a}~{R})-8-methoxycarbonyl-2,4~{b},8-trimethyl-2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1-carboxylic acid
CNP0315944.1 · C20H30O4 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{S},4~{a}~{R},4~{b}~{R},8~{R},8~{a}~{R})-8-methoxycarbonyl-2,4~{b},8-trimethyl-2,3,4,4~{a},5,6,7,8~{a},9,10-decahydrophenanthrene-1-carboxylic acid |
|---|---|
| COCONUT ID | CNP0315944.1 |
| InChIKey | ANHLKXBWFSLYAB-VXSCMTMISA-N |
| InChI | InChI=1S/C20H30O4/c1-12-6-8-14-13(16(12)17(21)22)7-9-15-19(14,2)10-5-11-20(15,3)18(23)24-4/h12,14-15H,5-11H2,1-4H3,(H,21,22)/t12-,14-,15+,19+,20+/m0/s1 |
| SMILES | COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1=C(C(=O)O)[C@@H](C)CC[C@@H]12 |
Properties
| Molecular Formula | C20H30O4 |
|---|---|
| Molecular Weight | 334.46 |
| Exact Mass | 334.21441 |
| Log P (ALogP) | 4.19 |
| TPSA | 63.60 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.77 |
| NP-likeness | 2.32 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Cassane 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.