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COCONUT Compound
Buxaminol A
CNP0153918.1 · C28H48N2O · View on COCONUT ↗
2D Structure
Identifiers
| Name | Buxaminol A |
|---|---|
| IUPAC Name | (6~{S},8~{R},11~{R},12~{S},14~{R},15~{S},16~{R})-6-(dimethylamino)-15-[(1~{S})-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-tetracyclo[9.7.0.0^{3,8}.0^{12,16}]octadeca-1(18),2-dien-14-ol |
| COCONUT ID | CNP0153918.1 |
| InChIKey | MALAIGCWTXNVKA-DVSVOVCNSA-N |
| InChI | InChI=1S/C28H48N2O/c1-18(29(6)7)25-23(31)17-28(5)22-12-11-21-19(16-20(22)14-15-27(25,28)4)10-13-24(30(8)9)26(21,2)3/h14,16,18,21-25,31H,10-13,15,17H2,1-9H3/t18-,21+,22+,23+,24-,25-,27+,28-/m0/s1 |
| SMILES | C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C)N(C)C |
Properties
| Molecular Formula | C28H48N2O |
|---|---|
| Molecular Weight | 428.71 |
| Exact Mass | 428.37666 |
| Log P (ALogP) | 5.36 |
| TPSA | 26.71 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.66 |
| NP-likeness | 2.82 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Pseudoalkaloids |
| NP Class | Steroidal alkaloids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Triterpenoids |
Reported in GR-MAPs Plants
| Tanacetum cinerariifolium | as “Tanacetum cinerariifolium” 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.