1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-phenylprop-2-en-1-one

• ChemBase编号: 109393
• 分子式: C30H28O8
• 平均质量: 516.53852
• 单一同位素质量: 516.17841786
• SMILES: CC(=O)c1c(O)c(Cc2c(O)c3c(OC(C)(C)C=C3)c(c2O)C(=O)/C=C/c2ccccc2)c(O)c(C)c1O
• Canonical SMILES: O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1
• InChI: InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3
• InChIKey: DEZFNHCVIZBHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-phenylprop-2-en-1-one; (2E)-1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-phenylprop-2-en-1-one
• IUPAC传统名: 1-{6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl}-3-phenylprop-2-en-1-one; rottlerin
• 别名: MALLOTOXIN; Rottlerin; 1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-2-propen-1-one; Mallotoxin; Rottlerin

登记号

• CAS号: 82-08-6
• EC号: 201-395-4
• MDL号: MFCD00017361
• PubChem SID: 24278679; 162096275
• PubChem CID: 5281847
• Chemspider ID: 4445144
• 维基百科标题: Rottlerin

理论计算性质

• Acid pKa: 6.3252997
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 7.3257732
• LogD (pH = 7.4): 6.2199435
• Log P: 7.385985
• 摩尔折射率: 146.3561 cm^3
• 极化性: 54.222088 Å^3
• 极化表面积: 144.52 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

• RTECS编号: AM6913800
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... CDK2(1017)

产品相关信息

• 纯度: ≥85%

详细说明

MP Biomedicals - 05210865

MP Biomedicals Rare Chemical collection

Sigma Aldrich - R5648

Biochem/physiol Actions
Recently, Rottlerin (mallotoxin) has been shown to be a potent activator of the large conductance voltage and Ca2 activated K+ channel and to potently leftward shift the conductance-voltage relationship of the channel. Mallatoxin tested on hERG channels increased both step and tail hERG current by leftward shifting the voltage dependence of hERG activation and slowing channel deactivation. These actions distinguish Mallatoxin as a novel naturally occurring hERG channel activator.