(1S,2R,4R,7Z,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

• ChemBase编号: 133564
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: CC1=CCC[C@@]2([C@H](O2)[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)C
• Canonical SMILES: CC1=CCC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
• InChI: InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13+,15+/m0/s1
• InChIKey: KTEXNACQROZXEV-ZRPLFPEYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4R,7Z,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0^2,^4]tetradec-7-en-13-one
• IUPAC传统名: (1S,2R,4R,7Z,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.0^2,^4]tetradec-7-en-13-one
• 别名: Parthenolide

登记号

• CAS号: 20554-84-1
• MDL号: MFCD00134592
• PubChem SID: 24278621; 162227841
• PubChem CID: 5420804

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0712926
• LogD (pH = 7.4): 3.0712926
• Log P: 3.0712926
• 摩尔折射率: 68.5529 cm^3
• 极化性: 27.145802 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 115-116 °C(lit.)

安全信息

• RTECS编号: LY4220000
• 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 ... ELA2(1991), IKBKG(8517), NFKB1(4790), NKAP(79576), NKRF(55922)

产品相关信息

• 纯度: ≥98% (HPLC)
• 分类: Rare Genuine Natural Compounds

详细说明

Sigma Aldrich - P0667

Biochem/physiol Actions
Anti-inflammatory agent that inhibits NF-κB activation.
Other Notes
Sesquiterpene lactone found in feverfew (Tanacetum parthenium) and other plants.