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COCONUT Compound
(2~{R},3~{S})-6-allyl-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-chroman-3-ol
CNP0105278.1 · C20H22O5 · View on COCONUT ↗
2D Structure
Identifiers
| IUPAC Name | (2~{R},3~{S})-6-allyl-2-(4-hydroxy-3-methoxy-phenyl)-8-methoxy-chroman-3-ol |
|---|---|
| COCONUT ID | CNP0105278.1 |
| InChIKey | WGFNRTMBWBECCH-QFBILLFUSA-N |
| InChI | InChI=1S/C20H22O5/c1-4-5-12-8-14-10-16(22)19(25-20(14)18(9-12)24-3)13-6-7-15(21)17(11-13)23-2/h4,6-9,11,16,19,21-22H,1,5,10H2,2-3H3/t16-,19+/m0/s1 |
| SMILES | C=CCC1=CC2=C(O[C@H](C3=CC=C(O)C(OC)=C3)[C@@H](O)C2)C(OC)=C1 |
Properties
| Molecular Formula | C20H22O5 |
|---|---|
| Molecular Weight | 342.39 |
| Exact Mass | 342.14672 |
| Log P (ALogP) | 3.18 |
| TPSA | 68.15 |
| H-Bond Donors / Acceptors | 2 / 5 |
| Rotatable Bonds | 5 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.82 |
| NP-likeness | 1.65 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Lignans |
| NP Class | Neolignans |
| Chemical Superclass | Phenylpropanoids and polyketides |
| Chemical Class | Flavonoids |
| Chemical Subclass | O-methylated flavonoids |
Reported in GR-MAPs Plants
| Ocimum sanctum | as “Ocimum tenuiflorum” in COCONUT |
|---|---|
| Ocimum tenuiflorum | as “Ocimum tenuiflorum” in COCONUT |
References (1)
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.