101959-25-5
CNP0198063.1 · C21H22O4 · View on COCONUT ↗
Identifiers
| Name | 101959-25-5 |
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| IUPAC Name | (2~{S})-5,7-dihydroxy-8-methyl-6-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one |
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| COCONUT ID | CNP0198063.1 |
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| InChIKey | BMEJCGKQLXCIJC-KRWDZBQOSA-N |
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| InChI | InChI=1S/C21H22O4/c1-12(2)9-10-15-19(23)13(3)21-18(20(15)24)16(22)11-17(25-21)14-7-5-4-6-8-14/h4-9,17,23-24H,10-11H2,1-3H3/t17-/m0/s1 |
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| SMILES | CC(C)=CCC1=C(O)C(C)=C2O[C@H](C3=CC=CC=C3)CC(=O)C2=C1O |
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Properties
| Molecular Formula | C21H22O4 |
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| Molecular Weight | 338.40 |
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| Exact Mass | 338.15181 |
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| Log P (ALogP) | 4.62 |
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| TPSA | 66.76 |
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| H-Bond Donors / Acceptors | 2 / 4 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.80 |
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| NP-likeness | 2.03 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Flavonoids |
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| NP Class | Flavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Flavonoids |
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| Chemical Subclass | Flavans |
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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.
