(3~{S})-3-(2-hydroxy-4-methoxy-phenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CNP0324136.1 · C21H20O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | (3~{S})-3-(2-hydroxy-4-methoxy-phenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
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| COCONUT ID | CNP0324136.1 |
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| InChIKey | LOENFUAFIZVSTM-MRXNPFEDSA-N |
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| InChI | InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)7-6-15-19(23)16(11-25-20(14)15)13-5-4-12(24-3)10-17(13)22/h4-10,16,22H,11H2,1-3H3/t16-/m1/s1 |
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| SMILES | COC1=CC=C([C@H]2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2=O)C(O)=C1 |
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Properties
| Molecular Formula | C21H20O5 |
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| Molecular Weight | 352.39 |
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| Exact Mass | 352.13107 |
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| Log P (ALogP) | 3.94 |
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| TPSA | 64.99 |
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| H-Bond Donors / Acceptors | 1 / 5 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.89 |
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| NP-likeness | 2.29 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Isoflavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Isoflavonoids |
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| Chemical Subclass | Pyranoisoflavonoids |
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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.
