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COCONUT Compound
15-Hydroxyazadiradione
CNP0085185.1 · C28H34O6 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 15-Hydroxyazadiradione |
|---|---|
| IUPAC Name | [(5~{R},7~{R},8~{R},9~{R},10~{R},13~{S},17~{R})-17-(3-furyl)-15-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 | CNP0085185.1 |
| InChIKey | LZENOAGERLXZPK-RRVWWXAYSA-N |
| InChI | InChI=1S/C28H34O6/c1-15(29)34-20-13-18-25(2,3)19(30)8-11-26(18,4)17-7-10-27(5)21(16-9-12-33-14-16)22(31)23(32)24(27)28(17,20)6/h8-9,11-12,14,17-18,20-21,32H,7,10,13H2,1-6H3/t17-,18+,20-,21-,26-,27+,28+/m1/s1 |
| SMILES | CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=C(O)C(=O)[C@H]3C3=COC=C3)[C@@]21C |
Properties
| Molecular Formula | C28H34O6 |
|---|---|
| Molecular Weight | 466.57 |
| Exact Mass | 466.23554 |
| Log P (ALogP) | 5.30 |
| TPSA | 93.81 |
| H-Bond Donors / Acceptors | 1 / 6 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 1 |
| QED Drug-likeness | 0.59 |
| NP-likeness | 3.05 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Limonoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Oxosteroids |
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.