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5300-03-8 分子结构
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(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

ChemBase编号:405
分子式:C20H28O2
平均质量:300.43512
单一同位素质量:300.20893014
SMILES和InChIs

SMILES:
OC(=O)/C=C(/C=C/C=C(\C=C\C1=C(CCCC1(C)C)C)/C)\C
Canonical SMILES:
C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C
InChI:
InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
InChIKey:
SHGAZHPCJJPHSC-ZVCIMWCZSA-N

引用这个纪录

CBID:405 http://www.chembase.cn/molecule-405.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
IUPAC传统名
alitretinoin
商标名
Panretin
Panretin Gel
Panretyn
Panrexin
Renova
Retin-A
Retin-A Micro
Vesanoid
别名
9-顺式维甲酸
9-顺式视黄酸
Retinoic Acid
ALRT-1057
BAL4079
alitretinoin
9-cis-Retinoic acid
Alitretinoin
(2E,4E,6Z,8E)-3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoic Acid
AGN 192013
ALRT 1057
LG 100057
LGD 100057
LGD 1057
NSC 659772
Panretin
Panretyn
Panrexin
9-cis-Retinoic Acid
9-cis-Tretinoin
9-cis-Retinoic acid
CAS号
5300-03-8
MDL号
MFCD00270072
PubChem SID
24899373
160963868
PubChem CID
449171

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 4.996648  质子受体
质子供体 LogD (pH = 5.5) 4.392896 
LogD (pH = 7.4) 2.6406298  Log P 5.0143676 
摩尔折射率 97.7908 cm3 极化性 36.17498 Å3
极化表面积 37.3 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 5.66  LOG S -4.8 
溶解度 4.77e-03 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
0.6 mg/L expand 查看数据来源
Dimethyl Sulfoxide (25mg/ml) expand 查看数据来源
Ethanol (25 mg/ml) expand 查看数据来源
外观
Pale Yellow Solid expand 查看数据来源
熔点
189-191°C expand 查看数据来源
疏水性(logP)
4.2 expand 查看数据来源
保存条件
Amber Vial, -86°C Freezer expand 查看数据来源
保存注意事项
Store Dry in Freezer at -20°C for up to 1 year; in Solution expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
61-36/37/38 expand 查看数据来源
安全公开号
53-26-36/37/39-45 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Danger expand 查看数据来源
GHS危险声明
H315-H319-H335-H360 expand 查看数据来源
GHS警示性声明
P201-P261-P305 + P351 + P338-P308 + P313 expand 查看数据来源
个人保护装置
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
保存温度
-20°C expand 查看数据来源
相关基因信息
human ... RARA(5914), RARB(5915), RARG(5916), RXRA(6256), RXRB(6257), RXRG(6258) expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C20H28O2 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB00523 external link
Item Information
Drug Groups approved; investigational
Description An important regulator of gene expression during growth and development, and in neoplasms. Tretinoin, also known as retinoic acid and derived from maternal vitamin A, is essential for normal growth; and embryonic development. An excess of tretinoin can be teratogenic. It is used in the treatment of psoriasis; acne vulgaris; and several other skin diseases. It has also been approved for use in promyelocytic leukemia (leukemia, promyelocytic, acute). [PubChem]
Indication For topical treatment of cutaneous lesions in patients with AIDS-related Kaposi's sarcoma.
Pharmacology Alitretinoin (9-cis-retinoic acid) is a naturally-occurring endogenous retinoid indicated for topical treatment of cutaneous lesions in patients with AIDS-related Kaposi's sarcoma. Alitretinoin inhibits the growth of Kaposi's sarcoma (KS) cells in vitro.
Affected Organisms
Humans and other mammals
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  R4643 external link
包装
密封安瓿瓶
Biochem/physiol Actions
视黄酸受体 (RAR) 和类视色素 X 受体 (RXR) 的配体,这两种受体作为转录因子调控正常和恶性细胞的生长和分化。
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. R4643.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals -  R245000 external link
An endogenous retinoic acid isomer, which is capable of binding to both retinoic acid receptors (RAR) and retinoid X receptors (RXR). A biologically active ligand for members of the RAR and RXR subfamilies, implying that it may play a critical role in r

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Allenby, G., et al.: Proc. Natl. Acad. Sci. U.S.A., 90, 30 (1993)
  • Heyman, R.A., et al.: Cell, 68, 397 (1992)
  • Levin, A.A., et al.: Nature, 355, 359 (1992)
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专利

专利

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互联网资源

互联网资源

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