InWha, Park Park, Keun wan Lee, Hyeon-Seong Hong, Seong-Min 스리라무루 디네시 쿠마르 Hwang, Ho Seong 송성민 백종권 Kim, Dong Hoon Kim, Sun Yeou Kwon, Jaeyoung Kwon, Hak Cheol 2024-01-12T06:35:04Z 2024-01-12T06:35:04Z 2023-07-20 2023-07 https://pubs.kist.re.kr/handle/201004/79876 Two new ecdysteroids, spectasterone A (1) and spectasterone B (2), together with four known ecdysteroids, breviflorasterone (3), ajugalactone (4), 20-hydroxyecdysone (5), and polypodine B (6) were isolated from the Korean endemic plant Ajuga spectabilis using feature-based molecular networking analysis. The chemical structures of 1 and 2 were determined based on the interpretation of NMR and mass spectrometric data. Their absolute configurations were established using 3JH, H coupling constants, NOESY interactions, Mosher’s method, and ECD and DP4+ calculations. To identify their biological target, a machine learning-based prediction system was applied, and the results indicated that ecdysteroids may have 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1)-related activity, which was further supported by molecular docking results of ecdysteroids with 11β-HSD1. Following this result, all the isolated ecdysteroids were tested for their ability to affect the expression of 11β-hydroxysteroid dehydrogenase type 1 and glucocorticoid receptors (GRs) in HaCaT cells irradiated with UVB. Compounds 2？5 exhibited inhibition of 11β-HSD1 expression and increases in GR activity. English ACS Publications Ecdysteroids from the Korean Endemic Species Ajuga spectabilis with Activities against Glucocorticoid Receptors and 11β-Hydroxysteroid Dehydrogenase Type 1 Article 10.1021/acsomega.3c02421 1 ACS Omega, v.8, no.29, pp.26191 - 26200 ACS Omega 8 29 26191 26200 Y scie scopus 001024841600001 Chemistry, Multidisciplinary Chemistry Article; Early Access CONSTITUENTS