基本情報
- CAS
88903-77-9- 標準SMILES
O=C1C[C@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1- InChIKey
NWZBNZUABGSPSN-ZBBQFUFDSA-N- 分子式
- C39H32O15
- 平均分子量
- 740.7 g/mol
- 単同位体質量
- 740.17412031
概要
Kandelin A-1 is a proanthocyanidin.
名称と識別子
- 優先名称
- (2R,3R,4S,10R)-2,10-Bis(3,4-dihydroxyphenyl)-4-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl)-3,4,9,10-tetrahydro-3,5-dihydroxy-2H,8H-benzo(1,2-b:3,4-b')dipyran-8-one
- IUPAC
- (2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
名称と別名
Kandelin A-188903-77-9DTXSID00331907(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one(2R,3R,4S,10R)-2,10-bis(3,4-dihydroxyphenyl)-4-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano(2,3-h)chromen-8-oneRefChem:934718DTXCID30283001(2R,3R,4S,10R)-2,10-Bis(3,4-dihydroxyphenyl)-4-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl)-3,4,9,10-tetrahydro-3,5-dihydroxy-2H,8H-benzo(1,2-b:3,4-b')dipyran-8-oneCinchonain-1a-(4beta->8)-catechinCHEBI:6110SCHEMBL21825583LMPK12030013
名称をさらに表示
Q27107075(2R,3R,4S,10R)-2,10-Bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-8-one
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 267 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 15
- 回転可能結合数
- 4
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,320
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Proanthocyanidins [PK1203]
関連反応
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化合物ノート
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