1178-24-1
CNP0180965.0 · C22H24O9 · View on COCONUT ↗
Identifiers
| Name | 1178-24-1 |
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| IUPAC Name | 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-chromen-4-one |
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| COCONUT ID | CNP0180965.0 |
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| CAS | 1178-24-1 |
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| InChIKey | SSXJHQZOHUYEGD-UHFFFAOYSA-N |
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| InChI | InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 |
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| SMILES | COC1=CC=C(C2=C(OC)C(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)C=C1OC |
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Properties
| Molecular Formula | C22H24O9 |
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| Molecular Weight | 432.43 |
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| Exact Mass | 432.14203 |
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| Log P (ALogP) | 3.52 |
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| TPSA | 94.82 |
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| H-Bond Donors / Acceptors | 0 / 9 |
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| Rotatable Bonds | 8 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.53 |
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| NP-likeness | 0.92 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavonols |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | O-methylated 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.
