(~{E})-3-[(2~{S})-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrobenzofuran-5-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CNP0177567.1 · C21H22O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | (~{E})-3-[(2~{S})-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydrobenzofuran-5-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one |
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| COCONUT ID | CNP0177567.1 |
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| InChIKey | FMKHMNBODOXQLQ-IUYMFKLXSA-N |
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| InChI | InChI=1S/C21H22O5/c1-21(2,24)19-12-16-18(26-19)11-7-14(20(16)25-3)6-10-17(23)13-4-8-15(22)9-5-13/h4-11,19,22,24H,12H2,1-3H3/b10-6+/t19-/m0/s1 |
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| SMILES | COC1=C(/C=C/C(=O)C2=CC=C(O)C=C2)C=CC2=C1C[C@@H](C(C)(C)O)O2 |
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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) | 3.37 |
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| TPSA | 75.99 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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| Rotatable Bonds | 5 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.64 |
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| NP-likeness | 1.55 |
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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 | Organoheterocyclic compounds |
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| Chemical Class | Coumarans |
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| Chemical Subclass | Coumarans |
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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.
