(3~{S})-5-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)-7-methoxy-6-(3-methylbut-2-enyl)chroman-4-one
CNP0417287.1 · C22H24O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | (3~{S})-5-hydroxy-3-(2-hydroxy-4-methoxy-phenyl)-7-methoxy-6-(3-methylbut-2-enyl)chroman-4-one |
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| COCONUT ID | CNP0417287.1 |
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| InChIKey | KXCZKUBWRLTWBS-MRXNPFEDSA-N |
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| InChI | InChI=1S/C22H24O6/c1-12(2)5-7-15-18(27-4)10-19-20(21(15)24)22(25)16(11-28-19)14-8-6-13(26-3)9-17(14)23/h5-6,8-10,16,23-24H,7,11H2,1-4H3/t16-/m1/s1 |
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| SMILES | COC1=CC=C([C@H]2COC3=CC(OC)=C(CC=C(C)C)C(O)=C3C2=O)C(O)=C1 |
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Properties
| Molecular Formula | C22H24O6 |
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| Molecular Weight | 384.43 |
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| Exact Mass | 384.15729 |
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| Log P (ALogP) | 3.98 |
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| TPSA | 85.22 |
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| H-Bond Donors / Acceptors | 2 / 6 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.76 |
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| NP-likeness | 2.03 |
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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.
