4-[(2~{R},3~{S})-6-allyl-3-(4-allyl-2-methoxy-phenoxy)-8-methoxy-chroman-2-yl]-2-methoxy-phenol
CNP0317592.1 · C30H32O6 · View on COCONUT ↗
Identifiers
| IUPAC Name | 4-[(2~{R},3~{S})-6-allyl-3-(4-allyl-2-methoxy-phenoxy)-8-methoxy-chroman-2-yl]-2-methoxy-phenol |
|---|
| COCONUT ID | CNP0317592.1 |
|---|
| InChIKey | NMNZUBDWSACNNK-URLMMPGGSA-N |
|---|
| InChI | InChI=1S/C30H32O6/c1-6-8-19-10-13-24(26(15-19)33-4)35-28-18-22-14-20(9-7-2)16-27(34-5)30(22)36-29(28)21-11-12-23(31)25(17-21)32-3/h6-7,10-17,28-29,31H,1-2,8-9,18H2,3-5H3/t28-,29+/m0/s1 |
|---|
| SMILES | C=CCC1=CC=C(O[C@H]2CC3=CC(CC=C)=CC(OC)=C3O[C@@H]2C2=CC=C(O)C(OC)=C2)C(OC)=C1 |
|---|
Properties
| Molecular Formula | C30H32O6 |
|---|
| Molecular Weight | 488.58 |
|---|
| Exact Mass | 488.21989 |
|---|
| Log P (ALogP) | 6.00 |
|---|
| TPSA | 66.38 |
|---|
| H-Bond Donors / Acceptors | 1 / 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Lipinski's Rule of 5 Violations | 1 |
|---|
| QED Drug-likeness | 0.35 |
|---|
| NP-likeness | 1.12 |
|---|
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
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.
