Nervisides I-J: Unconventional Side-Chain-Bearing Cycloartane Glycosides from Nervilia concolor.

Thi-Ngoc-Mai TranGuillaume BernadatDinh-Tri MaiVan-Kieu NguyenJirapast SichaemNguyen Kim Tuyen PhamCong-Luan TranPhuong-Vy DoNguyen-Minh-An TranHuu-Hung NguyenMehdi A Beniddir Thuc-Huy Duong Pierre Le Pogam

Published in: Molecules (Basel, Switzerland) (2019)

Two new cycloartane glycosides, nervisides I-J, were isolated from Nervilia concolor whole plants. Their structures were unambiguously established by interpretation of their HRESIMS and 1D and 2D NMR data. These cycloartanes comprised a stereogenic center at C-24, the R configuration of which was assigned based on DFT-NMR calculations and the subsequent DP4 probability score. These compounds were tested for cytotoxicity against K562 and MCF-7 tumor cell lines, revealing mild cytotoxic activity.

Keyphrases

high resolution
density functional theory
magnetic resonance
solid state
molecular dynamics
breast cancer cells
electronic health record
molecular dynamics simulations
molecular docking
big data
mass spectrometry
crystal structure
data analysis
monte carlo
deep learning