Calea urticifolia (Mill.) DC. (Compositae) is a medicinal plant found in El Salvador. Calea is used in folkloric medicine as a psychoactive principle with calming effect, as well as in the treatment of diarrhea and fever. Three undescribed bisabolenes, named caleanolenes A-C, as well as, three known sesquiterpene lactones 2,3-epoxyjuanislamin, calealactone B, calein C, and the flavonoid acacetin, were isolated from the chloroform extract of the leaves of C. urticifolia. The chemical structures of the isolated compounds were determined on the basis of HRMS, IR, CD, and from 1D and 2D NMR spectroscopic studies. The absolute configurations of the caleanolenes have been partly established using GIAO NMR and ECD calculations. The isolated compounds were evaluated for cytotoxicity against the CA46 and Raji lymphoma, and the MCF7 breast cancer cell lines, with 2,3-epoxyjuanislamin showing the best activity in all cell lines (IC50 value range 2.9-12.3 μM).

中文翻译：

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来自 Calea urticifolia 的未描述的没药烯的计算辅助立体化学分配

Calea urticifolia (Mill.) DC。（菊科）是一种在萨尔瓦多发现的药用植物。Calea 在民间医学中用作具有镇静作用的精神活性成分，以及治疗腹泻和发烧。从 C. urticifolia 叶子的氯仿提取物中分离出三种未描述的 bisabolenes，称为caleanolenes AC，以及三种已知的倍半萜内酯 2,3-epoxyjuanislamin、calealactone B、calein C 和黄酮类金合欢苷。分离化合物的化学结构是根据 HRMS、IR、CD 以及 1D 和 2D NMR 光谱研究确定的。已经使用 GIAO NMR 和 ECD 计算部分确定了caleanolenes 的绝对构型。评估了分离的化合物对 CA46 和 Raji 淋巴瘤以及 MCF7 乳腺癌细胞系的细胞毒性，