3,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2H-chromen-4-one
CNP0528588.0 · C21H22O6 · View on COCONUT ↗
Identifiers
| Name | 3,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2H-chromen-4-one |
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| IUPAC Name | 3,7-dihydroxy-3-(2-hydroxy-4-methoxy-phenyl)-8-(3-methylbut-2-enyl)chroman-4-one |
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| COCONUT ID | CNP0528588.0 |
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| InChIKey | RUSKUIHJGJVNMB-UHFFFAOYSA-N |
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| InChI | InChI=1S/C21H22O6/c1-12(2)4-6-14-17(22)9-7-15-19(14)27-11-21(25,20(15)24)16-8-5-13(26-3)10-18(16)23/h4-5,7-10,22-23,25H,6,11H2,1-3H3 |
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| SMILES | COC1=CC=C(C2(O)COC3=C(C=CC(O)=C3CC=C(C)C)C2=O)C(O)=C1 |
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Properties
| Molecular Formula | C21H22O6 |
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| Molecular Weight | 370.40 |
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| Exact Mass | 370.14164 |
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| Log P (ALogP) | 3.08 |
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| TPSA | 96.22 |
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| H-Bond Donors / Acceptors | 3 / 6 |
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| Rotatable Bonds | 4 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.72 |
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| NP-likeness | 2.05 |
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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 | O-methylated isoflavonoids |
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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.
