Aplyronine A, a potent antitumor substance and the congeners aplyronines B and C isolated from the sea hare Aplysia kurodai

Journal of the American Chemical Society
1993.0

Abstract

The sea hare Aplysia kurodai Baba has been known to contain various unique metabolites. Herein we describe the isolation of a new type of potent antitumor compound termed aplyronine A (1) and the congeners aplyronines B (2) and C (3) from the same animal and report their structures. Originally, aplyronine A (1) was isolated by eight-step chromatographic separation guided by the cytotoxicity against HeLa-S3 cells in vitro. Subsequently, a more efficient method was developed for the isolation of 1, enabling isolation of the congeners aplyronines B (2) and C (3). The ethyl acetate-soluble material from the sea hare was separated by solvent partitioning and chromatography to afford aplyronine A (1) (2.5 × 10⁻⁵% yield based on wet weight), aplyronine B (2) (1.4 × 10⁻⁵% yield), and aplyronine C (3) (3 × 10⁻⁷% yield) as amorphous powders, respectively. Aplyronines A (1), B (2), and C (3) showed strong cytotoxicities against HeLa-S3 cells in vitro with IC₅₀ of 0.039, 4.39, and 159 ng/mL, respectively. Aplyronine A (1) exhibited exceedingly potent antitumor activities in vivo against P388 murine leukemia (T/C = 545%, 0.08 mg/kg), Lewis lung carcinoma (T/C = 556%, 0.04 mg/kg), Ehrlich carcinoma (T/C = 398%, 0.04 mg/kg), colon 26 carcinoma (T/C = 255%, 0.08 mg/kg), and B16 melanoma (T/C = 201%, 0.04 mg/kg). Structure determination was carried out with aplyronine A (1) in details: [α]²⁸ᴰ +32° (c 0.26, MeOH); UV (MeCN) λₘₐₓ 256 nm (ε 30 000); IR (CHCl₃) 3690, 3500, 1730, 1690, and 1655 cm⁻¹. The molecular formula of 1 was established to be C₅₉H₁₀₁N₃O₁₄ by HRFABMS [(M + H)⁺ m/z 1076.7360, Δ -0.2 mmu] and NMR data. The IR spectrum indicated the presence of hydroxyl groups, confirmed by acetylation (Ac₂O, pyridine) to give the diacetate 4. The ¹H and ¹³C NMR spectral data showed the presence of an α,β,γ,δ-unsaturated ester (E,E geometry), an acetate, two additional esters, five olefins (two corresponding to the α,β,γ,δ-unsaturated ester), three methoxy groups, and two dimethylamino groups. The UV spectrum confirmed the α,β,γ,δ-unsaturated ester group. A terminal N-methyl-N-vinylformamide structure in 1 was deduced when the ¹H NMR data were compared with those for scytophycins, sphinxolide, and macrocyclic trisoxazoles. Owing to the restricted rotation about the N-methyl-N-vinylformamide terminus (2:1 ratio) and the presence of two scalemic amino acid portions (1.1:1 and 3:1 ratios for N,N,O-trimethylserine and N,N-dimethylalanine moieties, respectively), doubled NMR signals for some protons and carbons were observed. Detailed analysis of ¹H-¹H COSY, phase-sensitive ¹³C-¹H COSY (JCH = 135 Hz), and HMBC experiments on 1 and its diacetate 4 established the connectivity of partial structures (e.g., C2-C9, C14-C17, C18-C25, C27-C34, C2'-C3', C2''-C3'') and positions of functional groups (four esters, three methoxy groups, two dimethylamino groups). The E geometry of the C14-C15 double bond was clarified by NOEs between H13 and H15 (8%) and between 14-Me and H16 (6% and 3%).

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