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COCONUT Compound
Anhydrolutein-I
CNP0230983.1 · C40H54O · View on COCONUT ↗
2D Structure
Identifiers
| Name | Anhydrolutein-I |
|---|---|
| IUPAC Name | (1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R})-6,6-dimethyl-2-methylene-cyclohex-3-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol |
| COCONUT ID | CNP0230983.1 |
| CAS | 92760-20-8 |
| InChIKey | UIUSQYGQZRBKCC-NHWXEJKLSA-N |
| InChI | InChI=1S/C40H54O/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/h11-26,36-37,41H,5,27-29H2,1-4,6-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 |
| SMILES | C=C1C=CCC(C)(C)[C@H]1/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)C[C@@H](O)CC1(C)C |
Properties
| Molecular Formula | C40H54O |
|---|---|
| Molecular Weight | 550.87 |
| Exact Mass | 550.41747 |
| Log P (ALogP) | 11.21 |
| 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 | 2.08 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Carotenoids (C40) |
| NP Class | Carotenoids (C40, β-γ) |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Tetraterpenoids |
Reported in GR-MAPs Plants
| Solanum lycopersicum | as “Solanum lycopersicum” in COCONUT |
|---|
References (4)
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.