×
![]()
COCONUT Compound
Desfurano-6alpha-hydroxyazadiradione
CNP0195732.1 · C24H32O5 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Desfurano-6alpha-hydroxyazadiradione |
|---|---|
| IUPAC Name | [(5~{R},6~{R},7~{S},8~{R},9~{R},10~{R},13~{S})-6-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5~{H}-cyclopenta[a]phenanthren-7-yl] acetate |
| COCONUT ID | CNP0195732.1 |
| InChIKey | HKVOPFDXIGAKHQ-CXCOWLLISA-N |
| InChI | InChI=1S/C24H32O5/c1-13(25)29-20-18(28)19-21(2,3)17(27)8-10-23(19,5)15-7-9-22(4)12-14(26)11-16(22)24(15,20)6/h8,10-11,15,18-20,28H,7,9,12H2,1-6H3/t15-,18-,19+,20-,22+,23-,24-/m1/s1 |
| SMILES | CC(=O)O[C@@H]1[C@H](O)[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)CC(=O)C=C3[C@]12C |
Properties
| Molecular Formula | C24H32O5 |
|---|---|
| Molecular Weight | 400.52 |
| Exact Mass | 400.22497 |
| Log P (ALogP) | 3.40 |
| TPSA | 80.67 |
| H-Bond Donors / Acceptors | 1 / 5 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.68 |
| NP-likeness | 3.43 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Apotirucallane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Steroid esters |
Reported in GR-MAPs Plants
| Azadirachta indica | as “Azadirachta indica” 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.