(2~{S})-5,7-dihydroxy-2-(4-methoxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)chroman-4-one
CNP0252391.1 · C22H24O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | (2~{S})-5,7-dihydroxy-2-(4-methoxyphenyl)-6-methyl-8-(3-methylbut-2-enyl)chroman-4-one |
|---|
| COCONUT ID | CNP0252391.1 |
|---|
| InChIKey | LLJWVWIUMYXGDE-SFHVURJKSA-N |
|---|
| InChI | InChI=1S/C22H24O5/c1-12(2)5-10-16-20(24)13(3)21(25)19-17(23)11-18(27-22(16)19)14-6-8-15(26-4)9-7-14/h5-9,18,24-25H,10-11H2,1-4H3/t18-/m0/s1 |
|---|
| SMILES | COC1=CC=C([C@@H]2CC(=O)C3=C(O)C(C)=C(O)C(CC=C(C)C)=C3O2)C=C1 |
|---|
Properties
| Molecular Formula | C22H24O5 |
|---|
| Molecular Weight | 368.43 |
|---|
| Exact Mass | 368.16237 |
|---|
| Log P (ALogP) | 4.63 |
|---|
| TPSA | 75.99 |
|---|
| H-Bond Donors / Acceptors | 2 / 5 |
|---|
| Rotatable Bonds | 4 |
|---|
| Lipinski's Rule of 5 Violations | 0 |
|---|
| QED Drug-likeness | 0.77 |
|---|
| NP-likeness | 1.95 |
|---|
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|
| NP Superclass | Flavonoids |
|---|
| NP Class | Flavanones |
|---|
| Chemical Superclass | Phenylpropanoids and polyketides |
|---|
| Chemical Class | Flavonoids |
|---|
| Chemical Subclass | O-methylated flavonoids |
|---|
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.
