CNP0168518.2
CNP0168518.2 · C21H22O5 · View on COCONUT ↗
Identifiers
| COCONUT ID | CNP0168518.2 |
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| InChIKey | RETRVWFVEFCGOK-RMKNXTFCSA-N |
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| InChI | InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+ |
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| SMILES | COC1=C(/C=C/C(=O)C2=CC=C(O)C(CC=C(C)C)=C2)C=CC(O)=C1O |
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Properties
| Molecular Formula | C21H22O5 |
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| Molecular Weight | 354.40 |
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| Exact Mass | 354.14672 |
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| Log P (ALogP) | 4.22 |
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| TPSA | 86.99 |
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| H-Bond Donors / Acceptors | 3 / 5 |
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| Rotatable Bonds | 6 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.31 |
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| NP-likeness | 1.26 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Chalcones |
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| Chemical Superclass | |
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| Chemical Class | |
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| Chemical Subclass | |
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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.
