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COCONUT Compound
beta-Cryptoxathin-5',6'-epoxide
CNP0338020.1 · C40H56O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | beta-Cryptoxathin-5',6'-epoxide |
|---|---|
| IUPAC Name | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(1~{S},6~{R})-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
| COCONUT ID | CNP0338020.1 |
| CAS | 29291-23-4 |
| InChIKey | LLQCIZOXARRMDO-HGTNRAFMSA-N |
| InChI | InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,40+/m1/s1 |
| 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/[C@@]23O[C@]2(C)CCCC3(C)C)C(C)(C)C[C@H](O)C1 |
Properties
| Molecular Formula | C40H56O2 |
|---|---|
| Molecular Weight | 568.89 |
| Exact Mass | 568.42803 |
| Log P (ALogP) | 10.79 |
| TPSA | 32.76 |
| H-Bond Donors / Acceptors | 1 / 2 |
| Rotatable Bonds | 10 |
| Lipinski's Rule of 5 Violations | 2 |
| QED Drug-likeness | 0.21 |
| NP-likeness | 2.17 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Carotenoids (C40) |
| NP Class | Carotenoids (C40, β-β) |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Tetraterpenoids |
Reported in GR-MAPs Plants
| Salvia officinalis | as “Salvia officinalis” in COCONUT |
|---|
References (2)
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.