×
![]()
COCONUT Compound
CNP0333932.2
CNP0333932.2 · C20H24O5 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0333932.2 |
|---|---|
| InChIKey | FVFNKLGKPLDJCK-XKMKODIBSA-N |
| InChI | InChI=1S/C20H24O5/c1-12-8-9-20(23)13(2)11-16(21)18(20)17(10-12)25-19(22)14-4-6-15(24-3)7-5-14/h4-7,10,13,17-18,23H,8-9,11H2,1-3H3/t13-,17+,18-,20-/m0/s1 |
| SMILES | COC1=CC=C(C(=O)O[C@@H]2C=C(C)CC[C@]3(O)[C@@H](C)CC(=O)[C@@H]23)C=C1 |
Properties
| Molecular Formula | C20H24O5 |
|---|---|
| Molecular Weight | 344.41 |
| Exact Mass | 344.16237 |
| Log P (ALogP) | 2.92 |
| TPSA | 72.83 |
| H-Bond Donors / Acceptors | 1 / 5 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.67 |
| NP-likeness | 2.00 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Sesquiterpenoids |
| NP Class | Daucane sesquiterpenoids |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” 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.