Quan, Khong Trong Park, InWha Kim, Chung Sub Yoshida, Wesley Ferreira, Daneel Phuong Thien Thuong Kim, Young Ho Na, MinKyun Oh, Joonseok 2024-01-19T14:00:38Z 2024-01-19T14:00:38Z 2022-04-05 2021-09 0163-3864 https://pubs.kist.re.kr/handle/201004/116480 A new benzo[g]isochromene possessing a conformationally mobile moiety was identified from Rubia philippinensis. The 2D structure was established utilizing spectrometric and spectroscopic techniques with variable temperatures. The configurational investigation of the flexible moiety was investigated utilizing contemporary NMR-combined computational tools such as DP4, direct J-DP4, and DP4 Plus. The probabilities computed from DP4 Plus analysis, featuring inclusion of an additional geometry optimization process, demonstrated more conclusive probability scores among the analyses used. The configurational assignment was also supported by compositional and molecular orbital analyses. Compound 1 inhibited soluble epoxide hydrolase (IC50 = 0.6 +/- 0.01 mu M), an enzyme associated with cardiovascular disorders. English American Chemical Society Configurational Assignment of a Flexible Benzo[g]isochromene Stereodiad from Rubia philippinensis and Inhibition of Soluble Epoxide Hydrolase Activity Article 10.1021/acs.jnatprod.1c00037 1 Journal of Natural Products, v.84, no.9, pp.2594 - 2599 Journal of Natural Products 84 9 2594 2599 N scie scopus 000702066200020 2-s2.0-85114467970 Plant Sciences Chemistry, Medicinal Pharmacology & Pharmacy Plant Sciences Pharmacology & Pharmacy Article NMR-SPECTROSCOPY DP4 TRITERPENOIDS