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COCONUT Compound
CNP0274742.6
CNP0274742.6 · C40H56 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0274742.6 |
|---|---|
| InChIKey | HRQKOYFGHJYEFS-OZVMCJBYSA-N |
| InChI | InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14-,23-16-,26-15+,30-29+,33-19+,34-20+,35-24+,36-25-,37-27- |
| SMILES | CC(C)=CCC/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/C1=C(C)CCCC1(C)C |
Properties
| Molecular Formula | C40H56 |
|---|---|
| Molecular Weight | 536.89 |
| Exact Mass | 536.43820 |
| Log P (ALogP) | 12.77 |
| TPSA | 0.00 |
| H-Bond Donors / Acceptors | 0 / 0 |
| Rotatable Bonds | 13 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.16 |
| NP-likeness | 1.70 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Carotenoids (C40) |
| NP Class | Carotenoids (C40, β-Ψ) |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Daucus carota | as “Daucus carota var. 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.