Chem
J-GLOBAL ID：200907001238727010   Nikkaji number：J384.365C

Didemnin B

ジデムニンB
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C57H89N7O15
Molecular formula furigana： C57-H89-N7-O15
Molecular weight： 1112.373
InChI： InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39?,40-,41-,42+,43?,44-,46?,47?,49?/m0/s1
InChI key： KYHUYMLIVQFXRI-GKHUWPTNSA-N
SMILES： CC[C@H](C)C1NC(=O)C(NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)NC(=O)[C@@H](C)C(=O)C(OC(=O)C[C@@H]1O)C(C)C
Systematic name  (3)：
  • N-(L-Lac-L-Pro-N-メチル-D-Leu-)シクロ[L-Thr*-[(3S,4R)-3-ヒドロキシ-4-[(S)-1-メチルプロピル]-γAbu-]-[(2S,4S)-4-ヒドロキシ*-2,5-ジメチル-3-オキソヘキサノイル]-L-Leu-L-Pro-N,O-ジメチル-L-Tyr-]
  • (2R)-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-ブタン-2-イル]-11-ヒドロキシ-3-[(4-メトキシフェニル)メチル]-2,6,17-トリメチル-20-(2-メチルプロピル)-1,4,8,13,16,18,21-ヘプタオキソ-15-(プロパン-2-イル)-ドコサヒドロ-1H-ピロロ[2,1-f]1,15-ジオキサ-4,7,10,20-テトラアザシクロトリコサン-7-イル]-2-{1-[(2S)-1-[(2S)-2-ヒドロキシプロパノイル]ピロリジン-2-イル]-N-メチルホルムアミド}-4-メチルペンタンアミド
  • (2R)-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-2-{1-[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]-N-methylformamido}-4-methylpentanamide
Other name (4)：
  • ジデムニンB
  • Didemnin B
  • N-(L-Lac-L-Pro-N-Methyl-D-Leu-)cyclo[L-Thr*-[(3S,4R)-3-hydroxy-4-[(S)-1-methylpropyl]-γAbu-]-[(2S,4S)-4-hydroxy*-2,5-dimethyl-3-oxohexanoyl]-L-Leu-L-Pro-N,O-dimethyl-L-Tyr-]
  • アプリジン
CAS registry number： 77327-05-0
KEGG COMPOUND： C16847
Application (4)：
depsipeptide ,  antiviral drug ,  immunosuppressant ,  antitumor drug
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