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COCONUT Compound
CNP0495098.1
CNP0495098.1 · C40H54 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0495098.1 |
|---|---|
| InChIKey | NHJORFUNKNQBMW-RJNKVUKASA-N |
| InChI | InChI=1S/C40H54/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h17,21-22,25,27-28,32,36H,15-16,18,23-24,26,29-30H2,1-10H3/b27-25+,31-17+,33-21+,34-22+,38-28+ |
| SMILES | CC1=C(/C=C/C(C)=C/C#C/C(C)=C/C#CCC(C)C#C/C=C(\C)C/C=C2\C(C)CCCC2(C)C)C(C)(C)CCC1 |
Properties
| Molecular Formula | C40H54 |
|---|---|
| Molecular Weight | 534.87 |
| Exact Mass | 534.42255 |
| Log P (ALogP) | 11.11 |
| TPSA | 0.00 |
| H-Bond Donors / Acceptors | 0 / 0 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.19 |
| NP-likeness | 1.28 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Carotenoids (C40) |
| NP Class | Carotenoids (C40, β-β) |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota; Daucus carota var. sativa” in COCONUT |
|---|---|
| Solanum lycopersicum | as “Solanum lycopersicum” 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.