2-(4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl)-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one

• ChemBase编号: 153665
• 分子式: C30H42O7
• 平均质量: 514.65028
• 单一同位素质量: 514.29305368
• SMILES: C/C=C(\C)/C=C/C=C/C(C(C)C(C(C)CCc1c(c(=O)c2c(cc(c(c2o1)O)OC)OC)C)OC)OC
• Canonical SMILES: C/C=C(/C=C/C=C/C(C(C(C(CCc1oc2c(O)c(OC)cc(c2c(=O)c1C)OC)C)OC)C)OC)\C
• InChI: InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3
• InChIKey: UZHDGDDPOPDJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl)-8-hydroxy-5,7-dimethoxy-3-methyl-4H-chromen-4-one
• IUPAC传统名: 2-(4,6-dimethoxy-3,5,11-trimethyltrideca-7,9,11-trien-1-yl)-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one
• 别名: Stigmatellin

登记号

• CAS号: 91682-96-1
• MDL号: MFCD00077874
• Beilstein号: 5319239
• PubChem SID: 24888469; 162247804
• PubChem CID: 5353970

理论计算性质

• Acid pKa: 9.058063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.6586766
• LogD (pH = 7.4): 5.6494274
• Log P: 5.658796
• 摩尔折射率: 150.6702 cm^3
• 极化性: 56.904724 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• RTECS编号: GB7972000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C30H42O7

详细说明

Sigma Aldrich - 85865

Biochem/physiol Actions
Antibiotic and antifungal from Stigmatella aurantiaca.1 Inhibits electron transport. Acts at the Qo center of the bc1 complex, binds to the heme b1 domain of cytochrome b as well as to the iron-sulfur protein.2 Used in studies on hydroubiquinone-cytochrome c2 oxidoreductase. 3