8-[7-hydroxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
CNP0535018.0 · C25H26O4 · View on COCONUT ↗
Identifiers
| Name | 8-[7-hydroxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol |
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| IUPAC Name | 8-[7-hydroxy-6-(3-methylbut-2-enyl)-2~{H}-chromen-3-yl]-2,2-dimethyl-chromen-5-ol |
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| COCONUT ID | CNP0535018.0 |
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| InChIKey | ROAFHQWPBLFDBN-UHFFFAOYSA-N |
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| InChI | InChI=1S/C25H26O4/c1-15(2)5-6-16-11-17-12-18(14-28-23(17)13-22(16)27)19-7-8-21(26)20-9-10-25(3,4)29-24(19)20/h5,7-13,26-27H,6,14H2,1-4H3 |
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| SMILES | CC(C)=CCC1=CC2=C(C=C1O)OCC(C1=CC=C(O)C3=C1OC(C)(C)C=C3)=C2 |
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Properties
| Molecular Formula | C25H26O4 |
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| Molecular Weight | 390.48 |
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| Exact Mass | 390.18311 |
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| Log P (ALogP) | 5.72 |
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| TPSA | 58.92 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.66 |
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| NP-likeness | 2.66 |
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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.
