4-[(2~{S},3~{R})-5-allyl-3-[(4-allyl-2-methoxy-phenoxy)methyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
CNP0138854.1 · C30H32O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | 4-[(2~{S},3~{R})-5-allyl-3-[(4-allyl-2-methoxy-phenoxy)methyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol |
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| COCONUT ID | CNP0138854.1 |
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| InChIKey | UYGQRNGRAZQGAB-MUAVYFROSA-N |
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| InChI | InChI=1S/C30H32O6/c1-6-8-19-10-13-25(27(15-19)33-4)35-18-23-22-14-20(9-7-2)16-28(34-5)30(22)36-29(23)21-11-12-24(31)26(17-21)32-3/h6-7,10-17,23,29,31H,1-2,8-9,18H2,3-5H3/t23-,29+/m0/s1 |
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| SMILES | C=CCC1=CC=C(OC[C@H]2C3=CC(CC=C)=CC(OC)=C3O[C@@H]2C2=CC=C(O)C(OC)=C2)C(OC)=C1 |
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Properties
| Molecular Formula | C30H32O6 |
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| Molecular Weight | 488.58 |
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| Exact Mass | 488.21989 |
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| Log P (ALogP) | 6.17 |
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| TPSA | 66.38 |
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| H-Bond Donors / Acceptors | 1 / 6 |
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| Rotatable Bonds | 11 |
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| Lipinski's Rule of 5 Violations | 1 |
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| QED Drug-likeness | 0.33 |
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| NP-likeness | 1.14 |
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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 | Phenylpropanoids and polyketides |
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| Chemical Class | 2-arylbenzofuran flavonoids |
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| Chemical Subclass | 2-arylbenzofuran flavonoids |
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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.
