Chemical constituents from the roots of Urtica fissa and their 5α-reductase inhibitory activities-raw data

To investigate the 5α-reductase inhibitory constituents from the roots of Urtica fissa E. Pritz, the chemical constituents in the ethanol extract from the roots of U. fissa were systematically separated and identified in this study by using silica gel column chromatography, preparative HPLC, NMR and other modern chromatographic and spectral techniques. Subsequently, the obtained compounds were subjected to molecular docking and further 5α‑reductase inhibitory assays. 42 compounds were obtained, which were identified as 2-(5-(hydroxymethyl)furan-2-yl)-5-(2,3,4-trihydroxybutyl)-oxazole (1), cycloolivil (2), olivil-4,4′-di-O-β-D-glucopyranoside (3), (7R,7'R,8S,8'S)-neoolivil-4-O-β-D-glucopyranoside (4), pinoresinol-4-O-β-D-glucopyranoside (5), tangutorid E (6), tangutorid F (7), 2-(furan-2-yl)-5-(2,3,4-trihydroxybutyl)-1,4-diazine (8), perlolyrine (9), erythro-glehlinoside C (10), threo-glehlinoside C (11), 3,5-dihydroxyphenethyl alcohol-3-O-β-D-glucopyranoside (12), p-hydroxyphenethyl alcohol-8-O-β-D-glucopyranoside (13), 4-hydroxy-3-methoxyphenthyl alcohol-8-O-β-D-glucopyranoside (14), 3,4'-dihydroxy-3'-methoxypropiophenone-3-O-β-D-glucopyranoside (15), 3,4′-dihydroxypropiophenone-3-O-β-D-glucopyranoside (16), 3-(4-hydroxyphenyl)-1,2-propandiol (17), ficuscarpanoside A (18), chavicol-4-O-β-D-glucopyranoside (19), citrusin C (20), fraxin-7-O-β-D-glucopyranoside (21), dihydrophaseic acid-3′-O-β-D-glucopyranoside (22), isomaltol-3-O-α-D-mannopyranoside (23), hypofuran B (24), aneglycoside D (25), (2E,4E)-8-hydroxy-2,7-dimethyl-2,4-decadiene-1,10-dioic acid-8-O-β-D-glucopyranoside (26), 2′-O-methyladenosine (27), N6-threonylcarbamoyladenosine (28), urticene (29), urticol (30), cycloolivil-6-O-β-D-glucopyranoside (31), olivil-4′-O-β-D-glucopyranoside (32), isolariciresinol (33), isolariciresinol-4'-O-β-D-glucopyranoside (34), 2,3,4,9-tetrahydro-1H-pyrido-[3,4-b]indole-3-carboxylic acid (35), vanillic acid (36), ferulic acid (37), p-hydroxybenzaldehyde (38), scopolin (39), (9R,7E)-9-hydroxy-5,7-mengatigmadien-4-one-9-O-β-D-glucopyranoside (40), 5-hydroxymethyl-2-furfural (41), adenosine (42).

Compounds 1 was a new compound. Compounds 2-28 were isolated from genus Urtica for the first time. Compounds 29 and 33 exhibited good inhibitory activity against 5α-reductase.