7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

• ChemBase编号: 154732
• 分子式: C27H30O15
• 平均质量: 594.5181
• 单一同位素质量: 594.15847026
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc1cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)CO)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1
• InChIKey: ZEJXENDZTYVXDP-CSJHBIPPSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• 别名: 3,4′,5,7-Tetrahydroxyflavone 7-[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside]; 3,4′,5,7-Tetrahydroxyflavone 7-neohesperidoside; Kaempferol 7-O-neohesperidoside

登记号

• CAS号: 17353-03-6
• EC号: 241-377-3
• PubChem SID: 162248870
• PubChem CID: 5483905

理论计算性质

• Acid pKa: 8.00558
• 质子受体: 15
• 质子供体: 9
• LogD (pH = 5.5): -0.5334753
• LogD (pH = 7.4): -0.631638
• Log P: -0.532129
• 摩尔折射率: 137.8953 cm^3
• 极化性: 54.610004 Å^3
• 极化表面积: 245.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C27H30O15

详细说明

Sigma Aldrich - 92996

Biochem/physiol Actions
Bioflavonoid, that was shown to have in vitro antitumor activity against cancer cells and might also be involved in the antitumor activity of lychee seeds1.
Kaempferol 7-O-neohesperidoside was shown to have anti-proliferative effects on a variety of human cancer cell lines in vitro. 1
General description
Kaempferol 7-O-neohesperidoside is a flavonoid glycoside that was isolated from the seeds of the Litchi chinensis fruit. 1