基本情報
- CAS
79763-28-3- 標準SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@H](O)[C@@H](c1ccc(O)c(O)c1)O2- InChIKey
PBYRKMXDROOXMU-XKDUFCMJSA-N- 分子式
- C45H38O18
- 平均分子量
- 866.8 g/mol
- 単同位体質量
- 866.20581436
概要
Arecatannin B1 is a proanthocyanidin consisting of two ()-epicatechin and one (+)-catechin units joined in sequence by (4beta8)- and (4beta6)-linkages. It has a role as a metabolite. It is a polyphenol, a proanthocyanidin and a hydroxyflavan. It is functionally related to a (+)-catechin and a (-)-epicatechin.
名称と識別子
- 優先名称
- Arecatannin B1
- IUPAC
- (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
名称と別名
Arecatannin B13S8S4BYC2M79763-28-3CHEBI:75642(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro(4,8':4',6''-ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol(4,8':4',6''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-(2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triolRefChem:113802UNII-3S8S4BYC2Mepicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin
名称をさらに表示
SCHEMBL29470543DTXSID40557801C17892Q4788719(1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol
物性
構造計算による物性
- XLogP
- 3.3
- 極性表面積
- 331 Ų
- 水素結合供与体数
- 15
- 水素結合受容体数
- 18
- 回転可能結合数
- 5
- 重原子数
- 63
- 形式電荷
- 0
- 複雑度
- 1,550
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