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COCONUT Compound
Phytocassane A
CNP0255990.4 · C20H28O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Phytocassane A |
|---|---|
| IUPAC Name | (3~{S},4~{a}~{S},4~{b}~{S},8~{R},8~{a}~{S},10~{a}~{R})-3-hydroxy-1,1,4~{a},8-tetramethyl-7-vinyl-3,4,4~{b},8,8~{a},9,10,10~{a}-octahydrophenanthrene-2,5-dione |
| COCONUT ID | CNP0255990.4 |
| InChIKey | XVEOIKIXOSKAFL-GARNVBSBSA-N |
| InChI | InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m0/s1 |
| SMILES | C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)C(=O)[C@@H](O)C[C@]23C)[C@H]1C |
Properties
| Molecular Formula | C20H28O3 |
|---|---|
| Molecular Weight | 316.44 |
| Exact Mass | 316.20384 |
| Log P (ALogP) | 3.33 |
| TPSA | 54.37 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.81 |
| NP-likeness | 3.19 |
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
| Oryza sativa | as “Oryza sativa” 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.