[(1~{R})-2-hydroxy-1-[(9~{R})-5-hydroxy-4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl]-2-methyl-propyl] acetate
CNP0104778.2 · C23H22O7 · View on COCONUT ↗
Identifiers
| IUPAC Name | [(1~{R})-2-hydroxy-1-[(9~{R})-5-hydroxy-4-oxo-2-phenyl-8,9-dihydrofuro[2,3-h]chromen-9-yl]-2-methyl-propyl] acetate |
|---|
| COCONUT ID | CNP0104778.2 |
|---|
| InChIKey | QMYUFJTUDULOHS-RCDICMHDSA-N |
|---|
| InChI | InChI=1S/C23H22O7/c1-12(24)29-22(23(2,3)27)14-11-28-18-10-16(26)20-15(25)9-17(30-21(20)19(14)18)13-7-5-4-6-8-13/h4-10,14,22,26-27H,11H2,1-3H3/t14-,22+/m0/s1 |
|---|
| SMILES | CC(=O)O[C@H]([C@H]1COC2=CC(O)=C3C(=O)C=C(C4=CC=CC=C4)OC3=C21)C(C)(C)O |
|---|
Properties
| Molecular Formula | C23H22O7 |
|---|
| Molecular Weight | 410.42 |
|---|
| Exact Mass | 410.13655 |
|---|
| Log P (ALogP) | 3.34 |
|---|
| TPSA | 106.20 |
|---|
| H-Bond Donors / Acceptors | 2 / 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.64 |
|---|
| NP-likeness | 1.67 |
|---|
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|
| NP Superclass | Flavonoids |
|---|
| NP Class | Flavones |
|---|
| Chemical Superclass | Phenylpropanoids and polyketides |
|---|
| Chemical Class | Flavonoids |
|---|
| Chemical Subclass | Hydroxyflavonoids |
|---|
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.
