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COCONUT Compound
(-)-Paulownin
CNP0238627.2 · C20H18O7 · View on COCONUT ↗
2D Structure
Identifiers
| Name | (-)-Paulownin |
|---|---|
| IUPAC Name | (3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-ol |
| COCONUT ID | CNP0238627.2 |
| InChIKey | CAQZFLPWHBKTTR-KJYZGMDISA-N |
| InChI | InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m0/s1 |
| SMILES | O[C@@]12CO[C@@H](C3=CC=C4OCOC4=C3)[C@@H]1CO[C@H]2C1=CC=C2OCOC2=C1 |
Properties
| Molecular Formula | C20H18O7 |
|---|---|
| Molecular Weight | 370.36 |
| Exact Mass | 370.10525 |
| Log P (ALogP) | 2.33 |
| TPSA | 75.61 |
| H-Bond Donors / Acceptors | 1 / 7 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.87 |
| NP-likeness | 1.48 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Lignans |
| NP Class | Furofuranoid lignans |
| Chemical Superclass | Lignans, neolignans and related compounds |
| Chemical Class | Furanoid lignans |
| Chemical Subclass | Furan lignans |
Reported in GR-MAPs Plants
| Tephrosia purpurea | as “Tephrosia purpurea subsp. apollinea” 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.