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914-00-1 分子结构
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(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12,12a-tetrahydroxy-6-methylidene-1,3,11-trioxo-1,2,3,4,4a,5,5a,6,11,12a-decahydrotetracene-2-carboxamide

ChemBase编号:807
分子式:C22H22N2O8
平均质量:442.41868
单一同位素质量:442.13761567
SMILES和InChIs

SMILES:
O[C@@]12[C@@H]([C@@H](O)[C@H]3C(=C1O)C(=O)c1c(C3=C)cccc1O)[C@H](N(C)C)C(=O)C(C2=O)C(=O)N
Canonical SMILES:
CN([C@@H]1C(=O)C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1C(=C)c3cccc(c3C(=O)C1=C2O)O)O)C
InChI:
InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,13-15,17,25,27,29,32H,1H2,2-3H3,(H2,23,31)/t10-,13?,14-,15+,17+,22+/m1/s1
InChIKey:
IWFHNYCDKMICPE-LKTMJOCVSA-N

引用这个纪录

CBID:807 http://www.chembase.cn/molecule-807.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
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12,12a-tetrahydroxy-6-methylidene-1,3,11-trioxo-1,2,3,4,4a,5,5a,6,11,12a-decahydrotetracene-2-carboxamide
IUPAC传统名
(4S,4aR,5S,5aR,12aS)-4-(dimethylamino)-5,10,12,12a-tetrahydroxy-6-methylidene-1,3,11-trioxo-4,4a,5,5a-tetrahydro-2H-tetracene-2-carboxamide
商标名
Rondomycin
别名
Metacycline
Methacyclin
Methacycline
CAS号
914-00-1
PubChem SID
160964270
PubChem CID
70789199

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 DB00931 external link
PubChem 70789199 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 1.804618  质子受体
质子供体 LogD (pH = 5.5) -2.7223067 
LogD (pH = 7.4) -4.6435947  Log P -2.371993 
摩尔折射率 111.5711 cm3 极化性 42.74239 Å3
极化表面积 178.46 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.39  LOG S -2.78 
溶解度 7.32e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
7.55 mg/mL at 21 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand 查看数据来源
疏水性(logP)
-0.3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00931 external link
Item Information
Drug Groups approved
Description A broad-spectrum semisynthetic antibiotic related to tetracycline but excreted more slowly and maintaining effective blood levels for a more extended period. [PubChem]
Indication For the treatment of acute bacterial exacerbations of chronic bronchitis
Pharmacology Methacycline is a tetracycline antibiotic. Similar to other tetracyclines, it has a wide spectrum of antimicrobial action. It is active against most Gram-positive bacteria (pneumococci, streptococci, staphylococci) and Gram-negative bacteria (E. coli, salmonella, shigella, etc.), and towards agents causing onithosis, psittacosis, trachoma, and some Protozoa. Like other tetracyclines, the general usefulness of methacycline has been reduced with the onset of bacterial resistance.
Affected Organisms
Enteric bacteria and other eubacteria
Absorption 58% absorbed
Half Life 14 hours
Protein Binding 75-78% protein bound
References
Agwuh KN, MacGowan A: Pharmacokinetics and pharmacodynamics of the tetracyclines including glycylcyclines. J Antimicrob Chemother. 2006 Aug;58(2):256-65. Epub 2006 Jul 1. [Pubmed]
Li J, Chen L, Wang X, Jin H, Ding L, Zhang K, Zhang H: Determination of tetracyclines residues in honey by on-line solid-phase extraction high-performance liquid chromatography. Talanta. 2008 Jun 15;75(5):1245-52. Epub 2008 Jan 20. [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
  • Agwuh KN, MacGowan A: Pharmacokinetics and pharmacodynamics of the tetracyclines including glycylcyclines. J Antimicrob Chemother. 2006 Aug;58(2):256-65. Epub 2006 Jul 1. Pubmed
  • Li J, Chen L, Wang X, Jin H, Ding L, Zhang K, Zhang H: Determination of tetracyclines residues in honey by on-line solid-phase extraction high-performance liquid chromatography. Talanta. 2008 Jun 15;75(5):1245-52. Epub 2008 Jan 20. Pubmed
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专利

专利

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互联网资源

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