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5697-56-3 分子结构
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(2R,4aR,6aS,6bR,8aS,10R,12aR,12bS,14bR)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

ChemBase编号:2073
分子式:C34H50O7
平均质量:570.7566
单一同位素质量:570.35565394
SMILES和InChIs

SMILES:
CC1(C)[C@@H](CC[C@]2(C)[C@@H]1CC[C@]1(C)[C@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CC[C@@]3(C)CC[C@@]12C)C(=O)O)OC(=O)CCC(=O)O
Canonical SMILES:
O=C(O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O
InChI:
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33+,34+/m0/s1
InChIKey:
OBZHEBDUNPOCJG-SZTGPWMUSA-N

引用这个纪录

CBID:2073 http://www.chembase.cn/molecule-2073.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
(2R,4aR,6aS,6bR,8aS,10R,12aR,12bS,14bR)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
IUPAC传统名
@carbenoxolone
别名
Carbenoxolone
CAS号
5697-56-3
PubChem SID
46508820
160965527
PubChem CID
46936354

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB02329 external link
PubChem 46936354 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 4.040276  质子受体
质子供体 LogD (pH = 5.5) 3.942621 
LogD (pH = 7.4) 0.45077795  Log P 6.297316 
摩尔折射率 154.3133 cm3 极化性 61.350376 Å3
极化表面积 117.97 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 5.46  LOG S -5.89 
溶解度 7.38e-04 g/l 

分子性质

分子性质

生物活性(PubChem)

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB02329 external link
Item Information
Drug Groups experimental
Description An agent derived from licorice root. It is used for the treatment of digestive tract ulcers, especially in the stomach. Antidiuretic side effects are frequent, but otherwise the drug is low in toxicity. [PubChem]
References
Sandeep TC, Yau JL, MacLullich AM, Noble J, Deary IJ, Walker BR, Seckl JR: 11Beta-hydroxysteroid dehydrogenase inhibition improves cognitive function in healthy elderly men and type 2 diabetics. Proc Natl Acad Sci U S A. 2004 Apr 27;101(17):6734-9. Epub 2004 Apr 7. [Pubmed]
External Links
Wikipedia

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Sandeep TC, Yau JL, MacLullich AM, Noble J, Deary IJ, Walker BR, Seckl JR: 11Beta-hydroxysteroid dehydrogenase inhibition improves cognitive function in healthy elderly men and type 2 diabetics. Proc Natl Acad Sci U S A. 2004 Apr 27;101(17):6734-9. Epub 2004 Apr 7. Pubmed
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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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