(1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CNP0244613.1 · C19H24O7 · View on COCONUT ↗
Identifiers
| Name | (1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
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| IUPAC Name | (1~{R},2~{R})-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol |
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| COCONUT ID | CNP0244613.1 |
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| InChIKey | KMYQEVOSRSCASE-RTBURBONSA-N |
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| InChI | InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3/t18-,19-/m1/s1 |
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| SMILES | COC1=CC([C@@H](O)[C@@H](CO)OC2=CC=C(CCCO)C=C2O)=CC=C1O |
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Properties
| Molecular Formula | C19H24O7 |
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| Molecular Weight | 364.39 |
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| Exact Mass | 364.15220 |
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| Log P (ALogP) | 1.50 |
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| TPSA | 119.61 |
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| H-Bond Donors / Acceptors | 5 / 7 |
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| Rotatable Bonds | 9 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.46 |
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| NP-likeness | 1.31 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Lignans |
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| NP Class | Neolignans |
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| Chemical Superclass | Lignans, neolignans and related compounds |
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| Chemical Class | |
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| Chemical Subclass | Lignans, neolignans and related compounds |
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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.
