7-Deacetyl-gedunin

Area of Science:

• Natural Products Chemistry
• Crystallography
• Organic Chemistry

Background:

• Limonoid-type triterpenes are a class of natural products with diverse biological activities.
• Xylocarpus moluccensis seeds are a known source of various bioactive compounds.
• Understanding the solid-state structure of natural products is crucial for structure-activity relationship studies.

Purpose of the Study:

• To elucidate the crystal structure of a specific limonoid-type triterpene isolated from X. moluccensis.
• To analyze the molecular conformation and intermolecular interactions in the crystalline state.
• To provide detailed structural information for further research on this compound.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed on the title compound.
• The crystal structure was solved and refined to determine the atomic coordinates and molecular geometry.
• Analysis of hydrogen bonding and crystal packing was conducted.

Main Results:

• The title compound, a limonoid-type triterpene (C26H32O6), crystallizes with three independent molecules in the asymmetric unit.
• The four fused six-membered rings of the genudin core exhibit distorted conformations (half-chair, chair, twist-boat, twisted half-chair).
• Intermolecular O-H⋯O hydrogen bonds form helical chains along the [100] direction, with weak C-H⋯O contacts further stabilizing the crystal packing.

Conclusions:

• The crystal structure of this X. moluccensis-derived limonoid-type triterpene has been successfully determined.
• The study reveals specific conformational preferences and intermolecular interactions governing its solid-state organization.
• This detailed structural data serves as a foundation for understanding its chemical properties and potential biological relevance.