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COCONUT Compound
(8~{S},9~{S},10~{S},13~{S},14~{S},17~{E})-17-(1-methoxyethylidene)-9,10,13-trimethyl-7,8,11,12,14,15-hexahydro-6~{H}-cyclopenta[a]phenanthrene-3,16-dione
CNP0305032.1 · C23H30O3 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (8~{S},9~{S},10~{S},13~{S},14~{S},17~{E})-17-(1-methoxyethylidene)-9,10,13-trimethyl-7,8,11,12,14,15-hexahydro-6~{H}-cyclopenta[a]phenanthrene-3,16-dione |
|---|---|
| COCONUT ID | CNP0305032.1 |
| InChIKey | YHLFPKRXGVJIAA-GNCJPUETSA-N |
| InChI | InChI=1S/C23H30O3/c1-14(26-5)20-19(25)13-18-17-7-6-15-12-16(24)8-9-22(15,3)23(17,4)11-10-21(18,20)2/h8-9,12,17-18H,6-7,10-11,13H2,1-5H3/b20-14-/t17-,18-,21-,22-,23-/m0/s1 |
| SMILES | CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(C)CC[C@]12C |
Properties
| Molecular Formula | C23H30O3 |
|---|---|
| Molecular Weight | 354.49 |
| Exact Mass | 354.21949 |
| Log P (ALogP) | 4.78 |
| TPSA | 43.37 |
| H-Bond Donors / Acceptors | 0 / 3 |
| Rotatable Bonds | 1 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.50 |
| NP-likeness | 2.63 |
Classification
| NP Pathway | Terpenoids |
|---|---|
| NP Superclass | Steroids |
| NP Class | Pregnane steroids |
| 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.