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COCONUT Compound
Achilleol A
CNP0225598.1 · C30H50O · View on COCONUT ↗
2D Structure
Identifiers
| Name | Achilleol A |
|---|---|
| IUPAC Name | cis-(1~{S},3~{R})-2,2-dimethyl-4-methylene-3-[(3~{E},7~{E},11~{E})-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexanol |
| COCONUT ID | CNP0225598.1 |
| CAS | 125287-06-1 |
| InChIKey | ANKPMKKGZZQDIC-HJSIMFEZSA-N |
| InChI | InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,28-29,31H,6,9-12,16-17,19-22H2,1-5,7-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 |
| SMILES | C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C |
Properties
| Molecular Formula | C30H50O |
|---|---|
| Molecular Weight | 426.73 |
| Exact Mass | 426.38617 |
| Log P (ALogP) | 9.27 |
| TPSA | 20.23 |
| H-Bond Donors / Acceptors | 1 / 1 |
| Rotatable Bonds | 12 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.24 |
| NP-likeness | 2.26 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Acyclic triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
Reported in GR-MAPs Plants
| Oryza sativa | as “Oryza sativa” in COCONUT |
|---|
References (7)
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.