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COCONUT Compound
116425-92-4
CNP0267219.1 · C18H22O3 · View on COCONUT ↗
2D Structure
Identifiers
| Name | 116425-92-4 |
|---|---|
| IUPAC Name | (4~{a}~{S},10~{a}~{R})-6-hydroxy-1,1,4~{a},7-tetramethyl-3,4,10,10~{a}-tetrahydrophenanthrene-2,9-dione |
| COCONUT ID | CNP0267219.1 |
| InChIKey | MMQUEGKYQBCKLZ-MAUKXSAKSA-N |
| InChI | InChI=1S/C18H22O3/c1-10-7-11-12(8-13(10)19)18(4)6-5-16(21)17(2,3)15(18)9-14(11)20/h7-8,15,19H,5-6,9H2,1-4H3/t15-,18+/m0/s1 |
| SMILES | CC1=CC2=C(C=C1O)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2=O |
Properties
| Molecular Formula | C18H22O3 |
|---|---|
| Molecular Weight | 286.37 |
| Exact Mass | 286.15689 |
| Log P (ALogP) | 3.55 |
| TPSA | 54.37 |
| H-Bond Donors / Acceptors | 1 / 3 |
| Rotatable Bonds | 0 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.79 |
| NP-likeness | 2.67 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Diterpenoids |
| NP Class | Podocarpane diterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Prenol lipids |
| Chemical Subclass | Diterpenoids |
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.