×
![]()
COCONUT Compound
CNP0281618.6
CNP0281618.6 · C40H56O · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0281618.6 |
|---|---|
| InChIKey | DMASLKHVQRHNES-QQGJMDNJSA-N |
| InChI | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ |
| SMILES | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)CCC1 |
Properties
| Molecular Formula | C40H56O |
|---|---|
| Molecular Weight | 552.89 |
| Exact Mass | 552.43312 |
| Log P (ALogP) | 11.58 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.27 |
| NP-likeness | 1.59 |
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
| Ocimum basilicum | as “Ocimum basilicum” in COCONUT |
|---|---|
| Daucus carota | as “Daucus carota” in COCONUT |
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
| Origanum vulgare | as “Origanum vulgare” 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.