×
![]()
COCONUT Compound
CNP0288469.2
CNP0288469.2 · C40H56O2 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0288469.2 |
|---|---|
| InChIKey | JEVVKJMRZMXFBT-HRVUGFCJSA-N |
| InChI | InChI=1S/C40H56O2/c1-33(19-11-21-35(3)23-13-25-37(5)27-15-29-39(7)31-41)17-9-10-18-34(2)20-12-22-36(4)24-14-26-38(6)28-16-30-40(8)32-42/h9-14,17-26,29-30,41-42H,15-16,27-28,31-32H2,1-8H3/b10-9+,19-11-,20-12+,23-13-,24-14+,33-17-,34-18+,35-21-,36-22+,37-25-,38-26?,39-29-,40-30+ |
| SMILES | CC(=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C=C(/C)CC/C=C(/C)CO)CC/C=C(\C)CO |
Properties
| Molecular Formula | C40H56O2 |
|---|---|
| Molecular Weight | 568.89 |
| Exact Mass | 568.42803 |
| Log P (ALogP) | 10.88 |
| TPSA | 40.46 |
| H-Bond Donors / Acceptors | 2 / 2 |
| Rotatable Bonds | 18 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.13 |
| NP-likeness | 1.17 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Carotenoids (C40) |
| NP Class | Carotenoids (C40, Ψ-Ψ) |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota” 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.