基本情報
- CAS
79633-18-4- 標準SMILES
CN[C@H]1[C@@H](O[C@@H]2/C3=C/C#C[C@H]4O[C@@]4([C@H]4COC(=O)O4)C#CC3=C[C@H]2OC(=O)c2c(O)ccc3c(C)cc(OC)cc23)O[C@H](C)[C@H](O)[C@@H]1O- InChIKey
QZGIWPZCWHMVQL-UIYAJPBUSA-N- 分子式
- C35H33NO12
- 平均分子量
- 659.6 g/mol
- 単同位体質量
- 659.20027549
概要
Neocarzinostatin chromophore is a naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. It has a role as an antineoplastic agent. It is a D-galactosaminide, a dioxolane, a cyclopentacyclononaoxirene, a naphthoate ester and a monosaccharide derivative.
名称と識別子
- 優先名称
- Neocarzinostatin chromophore
- IUPAC
- [(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate
- 英語名
- Neocarzinostatin chromophore A
- 分子式
- C35H33NO12
- 分子量
- 659.64
名称と別名
Neocarzinostatin chromophoreNcs-chrom81604-85-5CHEBI:29655[(4S,6R,9E,11R,12R)-11-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy-4-[(4R)-2-oxo-1,3-dioxolan-4-yl]-5-oxatricyclo[8.3.0.04,6]trideca-1(13),9-dien-2,7-diyn-12-yl] 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate((4S,6R,9E,11R,12R)-11-((2R,3R,4R,5R,6R)-4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl)oxy-4-((4R)-2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo(8.3.0.04,6)trideca-1(13),9-dien-2,7-diyn-12-yl) 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylateRefChem:832116DTXSID101063793Ncs-ChromophoreNeocarzinostatin chromophore INeocarzinostatin chrom I79633-18-4
名称をさらに表示
NEOCARZINOSTATINNSC-69856ZINOSTATINHOLONEOCARZINOSTATIN1-Naphthalenecarboxylic acid, 2-hydroxy-7-methoxy-5-methyl-, (1aS,5R,6R,6aE,9aR)-2,3,8,9-tetradehydro-6-[[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy]-1a,5,6,9a-tetrahydro-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]cyclopenta[5,6]cyclonon[1,2-b]oxiren-5-yl ester
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 175 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 13
- 回転可能結合数
- 8
- 重原子数
- 48
- 形式電荷
- 0
- 複雑度
- 1,520
物理化学的性質
- 沸点
- 922.5 · 922.5±65.0 °C(Predicted)
- 比重(密度)
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 7.8 · 7.80±0.50(Predicted)
化学と産業
薬理情報
MeSH Pharmacological Classification
Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
応用分野
使用Antineoplastic.
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