(10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3(7),8-trien-12-one

• ChemBase编号: 153922
• 分子式: C22H22O8
• 平均质量: 414.40528
• 单一同位素质量: 414.13146766
• SMILES: COc1cc(cc(c1OC)OC)[C@@H]1c2cc3c(cc2[C@@H]([C@@H]2[C@H]1C(=O)OC2)O)OCO3
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O
• InChI: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1
• InChIKey: YJGVMLPVUAXIQN-HAEOHBJNSA-N

名称和登记号

名称

• IUPAC标准名: (10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one
• IUPAC传统名: (10R,11S,15R,16R)-16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^3,^7.0^1^1,^1^5]hexadeca-1,3(7),8-trien-12-one
• 别名: (5R,5aS,8aR,9R)-9-Hydroxy-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)furo[3′,4′:6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one; NSC 36407; PPP; Picropodophyllin; Picropodophyllotoxin

登记号

• CAS号: 477-47-4
• MDL号: MFCD01742647
• PubChem SID: 162248061
• PubChem CID: 72435

理论计算性质

• Acid pKa: 14.015751
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6227983
• LogD (pH = 7.4): 1.6227982
• Log P: 1.6227983
• 摩尔折射率: 103.905 cm^3
• 极化性: 41.000076 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >5 mg/mL
• 外观: white powder

安全信息

• RTECS编号: LV2510000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3462
• 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: 21-25-36/37/38-68
• 安全公开号: 26-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H312-H315-H319-H335
• GHS警示性声明: P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3462 6.1/PG 2
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96% (HPLC)
• Empirical Formula (Hill Notation): C22H22O8

详细说明

Sigma Aldrich - T9576

Biochem/physiol Actions
Picropodophyllotoxin is an insulin-like growth factor-I (IGF-I) receptor kinase inhibitor.
Quality
May contain 2-3% ethanol (w/w)