×
![]()
COCONUT Compound
Cyclonataminol
CNP0227034.1 · C28H48N2O2 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Cyclonataminol |
|---|---|
| IUPAC Name | (1~{S},3~{S},5~{R},6~{R},8~{R},11~{S},12~{S},14~{R},15~{S},16~{R})-6-(dimethylamino)-15-[(1~{S})-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadec-9-ene-5,14-diol |
| COCONUT ID | CNP0227034.1 |
| InChIKey | KQPMIGNYSJUHRD-VQKBPVDWSA-N |
| InChI | InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1 |
| SMILES | C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)[C@@H](N(C)C)[C@H](O)C[C@@]45C[C@@]35CC[C@]12C)N(C)C |
Properties
| Molecular Formula | C28H48N2O2 |
|---|---|
| Molecular Weight | 444.70 |
| Exact Mass | 444.37158 |
| Log P (ALogP) | 4.02 |
| TPSA | 46.94 |
| H-Bond Donors / Acceptors | 2 / 4 |
| Rotatable Bonds | 3 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.65 |
| NP-likeness | 2.55 |
Classification
| NP Pathway | Alkaloids |
|---|---|
| NP Superclass | Pseudoalkaloids |
| NP Class | Steroidal alkaloids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Hydroxysteroids |
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.