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COCONUT Compound
Genkdaphine
CNP0085685.1 · C20H16O7 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Genkdaphine |
|---|---|
| IUPAC Name | (3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3~{a},6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-4-one |
| COCONUT ID | CNP0085685.1 |
| CAS | 139402-21-4 |
| InChIKey | SGWLAVZUOVBYOW-QTXLCTLRSA-N |
| InChI | InChI=1S/C20H16O7/c21-20-16-12(18(27-20)11-2-1-3-14-19(11)26-9-24-14)7-22-17(16)10-4-5-13-15(6-10)25-8-23-13/h1-6,12,16-18H,7-9H2/t12-,16-,17+,18+/m1/s1 |
| SMILES | O=C1O[C@@H](C2=CC=CC3=C2OCO3)[C@@H]2CO[C@@H](C3=CC=C4OCOC4=C3)[C@H]12 |
Properties
| Molecular Formula | C20H16O7 |
|---|---|
| Molecular Weight | 368.34 |
| Exact Mass | 368.08960 |
| Log P (ALogP) | 2.75 |
| TPSA | 72.45 |
| H-Bond Donors / Acceptors | 0 / 7 |
| Rotatable Bonds | 2 |
| Lipinski's Rule of 5 Violations | 0 |
| QED Drug-likeness | 0.75 |
| NP-likeness | 1.19 |
Classification
| NP Pathway | Shikimates and Phenylpropanoids |
|---|---|
| NP Superclass | Lignans |
| NP Class | Furofuranoid lignans |
| Chemical Superclass | Lignans, neolignans and related compounds |
| Chemical Class | Lignan lactones |
| Chemical Subclass | Lignan lactones |
Reported in GR-MAPs Plants
| Vitex negundo | as “Vitex negundo” in COCONUT |
|---|
References (3)
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.