(3~{S})-7-hydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-5-methoxy-chroman-4-one
CNP0204494.2 · C21H20O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | (3~{S})-7-hydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-5-methoxy-chroman-4-one |
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| COCONUT ID | CNP0204494.2 |
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| InChIKey | ZIDJFMZHWCAFPM-CQSZACIVSA-N |
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| InChI | InChI=1S/C21H20O6/c1-21(2)7-6-13-15(27-21)5-4-12(19(13)23)14-10-26-17-9-11(22)8-16(25-3)18(17)20(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m1/s1 |
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| SMILES | COC1=CC(O)=CC2=C1C(=O)[C@@H](C1=CC=C3OC(C)(C)C=CC3=C1O)CO2 |
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Properties
| Molecular Formula | C21H20O6 |
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| Molecular Weight | 368.39 |
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| Exact Mass | 368.12599 |
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| Log P (ALogP) | 3.65 |
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| TPSA | 85.22 |
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| H-Bond Donors / Acceptors | 2 / 6 |
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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 | 0.84 |
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| NP-likeness | 2.60 |
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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.
