4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl-
CNP0102581.0 · C22H18O5 · View on COCONUT ↗
Identifiers
| Name | 4H-1-Benzopyran-4-one, 8-(2,5-dihydro-5,5-dimethyl-2-oxo-3-furanyl)-7-methoxy-2-phenyl- |
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| IUPAC Name | 8-(5,5-dimethyl-2-oxo-3-furyl)-7-methoxy-2-phenyl-chromen-4-one |
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| COCONUT ID | CNP0102581.0 |
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| CAS | 75425-28-4 |
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| InChIKey | SKQPIWMUDPBWMV-UHFFFAOYSA-N |
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| InChI | InChI=1S/C22H18O5/c1-22(2)12-15(21(24)27-22)19-17(25-3)10-9-14-16(23)11-18(26-20(14)19)13-7-5-4-6-8-13/h4-12H,1-3H3 |
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| SMILES | COC1=CC=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1C1=CC(C)(C)OC1=O |
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Properties
| Molecular Formula | C22H18O5 |
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| Molecular Weight | 362.38 |
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| Exact Mass | 362.11542 |
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| Log P (ALogP) | 4.19 |
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| TPSA | 65.74 |
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| H-Bond Donors / Acceptors | 0 / 5 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.65 |
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| NP-likeness | 0.92 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | O-methylated flavonoids |
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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.
