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COCONUT Compound
56978-14-4
CNP0221013.5 · C19H24O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 56978-14-4 |
|---|---|
| IUPAC Name | (1~{R},2~{R},5~{R},8~{R},9~{S},10~{R},13~{R})-13-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid |
| COCONUT ID | CNP0221013.5 |
| InChIKey | HHDWSDSMWJQURA-NKHCVNPESA-N |
| InChI | InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17?,18+,19-/m1/s1 |
| SMILES | C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)CC(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O |
Properties
| Molecular Formula | C19H24O5 |
|---|---|
| Molecular Weight | 332.40 |
| Exact Mass | 332.16237 |
| Log P (ALogP) | 2.14 |
| TPSA | 83.83 |
| H-Bond Donors / Acceptors | 2 / 4 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.57 |
| NP-likeness | 3.28 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Gibberellins |
| 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 |
|---|
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.