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COCONUT Compound
166547-23-5
CNP0323940.2 · C20H30O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 166547-23-5 |
|---|---|
| IUPAC Name | (1~{S},4~{a}~{S},4~{b}~{S},5~{R},7~{S},8~{a}~{S},10~{a}~{S})-5,7-dihydroxy-1,4~{b},8,8-tetramethyl-2-vinyl-4~{a},5,6,7,8~{a},9,10,10~{a}-octahydro-1~{H}-phenanthren-4-one |
| COCONUT ID | CNP0323940.2 |
| InChIKey | YQESGDRIAQDEQE-LNURRRDISA-N |
| InChI | InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13+,15+,16+,17-,18-,20-/m1/s1 |
| SMILES | C=CC1=CC(=O)[C@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O)C[C@@H](O)[C@]23C)[C@@H]1C |
Properties
| Molecular Formula | C20H30O3 |
|---|---|
| Molecular Weight | 318.46 |
| Exact Mass | 318.21949 |
| Log P (ALogP) | 3.12 |
| TPSA | 57.53 |
| H-Bond Donors / Acceptors | 2 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.78 |
| NP-likeness | 3.26 |
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; Oryza sativa L.” in COCONUT |
|---|
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.