N-(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-]
Didemnin A
基本情報
- CAS
77327-04-9- 標準SMILES
CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O- InChIKey
XQZOGOCTPKFYKC-VSZULPIASA-N- 分子式
- C49H78N6O12
- 平均分子量
- 943.2 g/mol
- 単同位体質量
- 942.56777194
概要
didemnin a has been reported in Trididemnum solidum and Didemnidae with data available.
名称と識別子
- 優先名称
- Didemnin A
- IUPAC
- (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
- 現地名
- N-(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-]
- 英語名
- didemnins
- 分子式
- C49H78N6O12
- 分子量
- 943.19
名称と別名
Didemnin Adidemnins4LSZ9C5HOBNSC 32531977327-04-9NSC-351910(3S-(1(2R*,4R*),3R*,4S*,5R*))-N-(1-(N-(4-((3-Hydroxy-5-methyl-4-((N-(N-methyl-D-leucyl)-L-threonyl)amino)-1-oxoheptyl)oxy)-2,5-dimethyl-1,3-dioxohexyl)-L-leucyl)-L-prolyl)-N,O-dimethyl-L-tyrosine phi-lactone(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide(2R)-N-((3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-((2S)-butan-2-yl)-12-hydroxy-20-((4-methoxyphenyl)methyl)-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)-4-methyl-2-(methylamino)pentanamideRefChem:133284(2R)-N-((3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo(21.3.0)hexacosan-16-yl)-4-methyl-2-(methylamino)pentanamide
物性
構造計算による物性
- XLogP
- 5.8
- 極性表面積
- 239 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 13
- 回転可能結合数
- 13
- 重原子数
- 67
- 形式電荷
- 0
- 複雑度
- 1,700
物理化学的性質
- 沸点
- 1134.9 · 1134.9±65.0 °C(Predicted)
- 比重(密度)
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.28 · 11.28±0.70(Predicted)
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
関連反応
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化合物ノート
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