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COCONUT Compound
(8~{R},9~{S},10~{R},13~{S},14~{S},17~{Z})-10,13-dimethyl-17-(1-methyl-2-oxo-propylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
CNP0595441.1 · C23H30O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (8~{R},9~{S},10~{R},13~{S},14~{S},17~{Z})-10,13-dimethyl-17-(1-methyl-2-oxo-propylidene)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione |
|---|---|
| COCONUT ID | CNP0595441.1 |
| InChIKey | UZMFHFOPPCAUPI-GYUGJDNZSA-N |
| InChI | InChI=1S/C23H30O3/c1-13(14(2)24)21-20(26)12-19-17-6-5-15-11-16(25)7-9-22(15,3)18(17)8-10-23(19,21)4/h11,17-19H,5-10,12H2,1-4H3/b21-13+/t17-,18+,19+,22+,23+/m1/s1 |
| SMILES | CC(=O)/C(C)=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
Properties
| Molecular Formula | C23H30O3 |
|---|---|
| Molecular Weight | 354.49 |
| Exact Mass | 354.21949 |
| Log P (ALogP) | 4.60 |
| TPSA | 51.21 |
| H-Bond Donors / Acceptors | 0 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.65 |
| NP-likeness | 2.11 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Triterpenoids |
| NP Class | Malabaricane triterpenoids |
| Chemical Superclass | Lipids and lipid-like molecules |
| Chemical Class | Steroids and steroid derivatives |
| Chemical Subclass | Androstane steroids |
Reported in GR-MAPs Plants
| Commiphora wightii | as “Commiphora wightii” in COCONUT |
|---|
References (1)
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.