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COCONUT Compound
Aptosimone
CNP0276810.2 · C20H16O7 · View on COCONUT ↗
2D Structure
Identifiers
| Name | Aptosimone |
|---|---|
| IUPAC Name | (3~{S},3~{a}~{S},6~{S},6~{a}~{R})-3,6-bis(1,3-benzodioxol-5-yl)-3,3~{a},6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-4-one |
| COCONUT ID | CNP0276810.2 |
| InChIKey | UIPQDOWYNRWNGN-MDVLYUJXSA-N |
| InChI | InChI=1S/C20H16O7/c21-20-17-12(18(27-20)10-1-3-13-15(5-10)25-8-23-13)7-22-19(17)11-2-4-14-16(6-11)26-9-24-14/h1-6,12,17-19H,7-9H2/t12-,17-,18+,19+/m0/s1 |
| SMILES | O=C1O[C@H](C2=CC=C3OCOC3=C2)[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 (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.