(3~{S})-3-(2-hydroxy-3,4-dimethoxy-phenyl)chroman-7-ol
CNP0146433.2 · C17H18O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | (3~{S})-3-(2-hydroxy-3,4-dimethoxy-phenyl)chroman-7-ol |
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| COCONUT ID | CNP0146433.2 |
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| InChIKey | NQRBAPDEZYMKFL-LLVKDONJSA-N |
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| InChI | InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1 |
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| SMILES | COC1=CC=C([C@H]2COC3=CC(O)=CC=C3C2)C(O)=C1OC |
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Properties
| Molecular Formula | C17H18O5 |
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| Molecular Weight | 302.33 |
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| Exact Mass | 302.11542 |
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| Log P (ALogP) | 2.83 |
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| TPSA | 68.15 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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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 | 0.91 |
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| NP-likeness | 1.53 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Isoflavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Isoflavonoids |
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| Chemical Subclass | O-methylated isoflavonoids |
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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.
