(3~{S})-3-(2,4-dihydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CNP0206454.1 · C20H18O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | (3~{S})-3-(2,4-dihydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one |
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| COCONUT ID | CNP0206454.1 |
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| InChIKey | SFIMWOHAIWWSQJ-OAHLLOKOSA-N |
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| InChI | InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)6-5-14-18(23)15(10-24-19(13)14)12-4-3-11(21)9-16(12)22/h3-9,15,21-22H,10H2,1-2H3/t15-/m1/s1 |
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| SMILES | CC1(C)C=CC2=C(C=CC3=C2OC[C@H](C2=CC=C(O)C=C2O)C3=O)O1 |
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Properties
| Molecular Formula | C20H18O5 |
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| Molecular Weight | 338.36 |
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| Exact Mass | 338.11542 |
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| Log P (ALogP) | 3.64 |
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| TPSA | 75.99 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.83 |
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| NP-likeness | 2.58 |
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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.
