6-hydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-1-benzofuran-3-carbaldehyde
CNP0539019.0 · C20H16O5 · View on COCONUT ↗
Identifiers
| Name | 6-hydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-1-benzofuran-3-carbaldehyde |
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| IUPAC Name | 6-hydroxy-2-(5-hydroxy-2,2-dimethyl-chromen-6-yl)benzofuran-3-carbaldehyde |
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| COCONUT ID | CNP0539019.0 |
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| InChIKey | KYFLRKDPPWJMJJ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)6-5-14(18(13)23)19-15(10-21)12-4-3-11(22)9-17(12)24-19/h3-10,22-23H,1-2H3 |
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| SMILES | CC1(C)C=CC2=C(C=CC(C3=C(C=O)C4=CC=C(O)C=C4O3)=C2O)O1 |
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Properties
| Molecular Formula | C20H16O5 |
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| Molecular Weight | 336.34 |
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| Exact Mass | 336.09977 |
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| Log P (ALogP) | 4.51 |
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| TPSA | 79.90 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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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 | 0.67 |
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| NP-likeness | 2.18 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | 2-arylbenzofurans |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | 2-arylbenzofuran flavonoids |
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| Chemical Subclass | 2-arylbenzofuran flavonoids |
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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.
