A Combined Phytochemistry and Network Pharmacology Approach to Reveal Potential Anti-NSCLC Effective Substances and Mechanisms in (Roxb.) Moon (Stem).

Caulis is a traditional Chinese medicine, named Tongguanteng (TGT), that is often used for the adjuvant treatment of cancer. In our previous study, we reported that an ethyl acetate extract of TGT had inhibitory effects against adenocarcinoma A549 cells growth. To identify the components of TGT with anti-tumor activity and to elucidate their underlying mechanisms of action, we developed a technique for isolating compounds, which was then followed by cytotoxicity screening, network pharmacology analysis, and cellular and molecular experiments.

9-{[4-(Dimethyl-amino)-benzyl]amino}-5-(4-hy-droxy-3,5-dimeth-oxy-phenyl)-5,5a,8a,9-tetra-hydro-furo[3',4':6,7]naphtho-[2,3-d][1,3]dioxol-6(8H)-one methanol monosolvate.

In the title compound, C(30)H(32)N(2)O(7)·CH(4)O, the tetra-hydro-furan ring and the six-membered ring fused to it both display envelope conformations, with the ring C atom opposite the carbonyl group and the adjacent bridgehead C atom as the flaps, respectively. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds link all moieties into ribbons along [010]. Weak inter-molecular C-H⋯O inter-actions consolidate the crystal packing further.

2-(1-Ethyl-5-meth-oxy-1H-indol-3-yl)-N-isopropyl-2-oxoacetamide.

In the title compound, C(16)H(20)N(2)O(3), the crystal packing is stabilized by weak π-π stacking inter-actions [centroid-centroid distances = 3.577 (9) and 3.693 (9) Å] and inter-molecular C-H⋯O and N-H⋯O hydrogen-bond inter-actions.