62681-60-1
CNP0343037.0 · C22H14O6 · View on COCONUT ↗
Identifiers
| Name | 62681-60-1 |
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| IUPAC Name | 5-hydroxy-6-(5-hydroxy-7-methyl-1,4-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione |
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| COCONUT ID | CNP0343037.0 |
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| InChIKey | OKUZAUKRUHKKTO-UHFFFAOYSA-N |
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| InChI | InChI=1S/C22H14O6/c1-9-5-14-18(15(23)6-9)17(25)8-13(21(14)27)11-3-4-12-19(22(11)28)16(24)7-10(2)20(12)26/h3-8,23,28H,1-2H3 |
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| SMILES | CC1=CC(=O)C2=C(C=CC(C3=CC(=O)C4=C(O)C=C(C)C=C4C3=O)=C2O)C1=O |
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Properties
| Molecular Formula | C22H14O6 |
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| Molecular Weight | 374.35 |
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| Exact Mass | 374.07904 |
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| Log P (ALogP) | 3.19 |
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| TPSA | 108.74 |
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| H-Bond Donors / Acceptors | 2 / 6 |
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| Rotatable Bonds | 1 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.79 |
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| NP-likeness | 1.41 |
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Classification
| NP Pathway | Polyketides |
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| NP Superclass | Naphthalenes |
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| NP Class | Bisnaphthalenes |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Naphthalenes |
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| Chemical Subclass | Naphthoquinones |
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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.
