CNP0095911.8
CNP0095911.8 · C19H20O6 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0095911.8 |
|---|
| InChIKey | JMUOPRSXUVOHFE-UXBLZVDNSA-N |
|---|
| InChI | InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+ |
|---|
| SMILES | C=C(C)C(=O)OC1CC2=CC(C/C(C)=C/C3OC(=O)C(=C)C31)OC2=O |
|---|
Properties
| Molecular Formula | C19H20O6 |
|---|
| Molecular Weight | 344.36 |
|---|
| Exact Mass | 344.12599 |
|---|
| Log P (ALogP) | 2.16 |
|---|
| TPSA | 78.90 |
|---|
| H-Bond Donors / Acceptors | 0 / 6 |
|---|
| Rotatable Bonds | 2 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.33 |
|---|
| NP-likeness | 3.09 |
|---|
Classification
| NP Pathway | Terpenoids |
|---|
| NP Superclass | Sesquiterpenoids |
|---|
| NP Class | Germacrane sesquiterpenoids |
|---|
| Chemical Superclass | |
|---|
| Chemical Class | |
|---|
| Chemical Subclass | |
|---|
Reported in GR-MAPs Plants
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.
