CNP0191205.1
CNP0191205.1 · C20H22O5 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0191205.1 |
|---|
| InChIKey | VRELCUVYUBGICK-BJMVGYQFSA-N |
|---|
| InChI | InChI=1S/C20H22O5/c1-4-6-14-11-15(20(22)19(12-14)24-3)7-5-10-25-16-8-9-17(21)18(13-16)23-2/h4-5,8-13,21-22H,1,6-7H2,2-3H3/b10-5+ |
|---|
| SMILES | C=CCC1=CC(C/C=C/OC2=CC=C(O)C(OC)=C2)=C(O)C(OC)=C1 |
|---|
Properties
| Molecular Formula | C20H22O5 |
|---|
| Molecular Weight | 342.39 |
|---|
| Exact Mass | 342.14672 |
|---|
| Log P (ALogP) | 3.98 |
|---|
| TPSA | 68.15 |
|---|
| H-Bond Donors / Acceptors | 2 / 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.56 |
|---|
| NP-likeness | 1.13 |
|---|
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|
| NP Superclass | Phenylpropanoids (C6-C3) |
|---|
| NP Class | Cinnamic acids and derivatives |
|---|
| 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.
