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7681-93-8 分子结构
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(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid

ChemBase编号:705
分子式:C33H47NO13
平均质量:665.72518
单一同位素质量:665.30474057
SMILES和InChIs

SMILES:
C\1=C/C=C/C=C/[C@@H](C[C@@H]2O[C@@](C[C@H](C[C@@H]3[C@@H](/C=C/C(=O)O[C@@H](C/C=C1)C)O3)O)(O)C[C@@H]([C@H]2C(=O)O)O)OC1O[C@@H]([C@H]([C@@H]([C@@H]1O)N)O)C
Canonical SMILES:
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)N)O)C[C@@H]2O[C@@](C[C@H](C[C@@H]3[C@@H](/C=C/C(=O)O1)O3)O)(O)C[C@@H]([C@H]2C(=O)O)O
InChI:
InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1
InChIKey:
NCXMLFZGDNKEPB-BQGNJOPGSA-N

引用这个纪录

CBID:705 http://www.chembase.cn/molecule-705.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
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-{[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0^{5,7}]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid
IUPAC传统名
natamycin
商标名
Natacyn
Pimaricin
别名
Natamycin
CAS号
7681-93-8
PubChem SID
46509171
160964168
PubChem CID
5281099

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 DB00826 external link
PubChem 5281099 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 3.5797393  质子受体 13 
质子供体 LogD (pH = 5.5) -1.6976327 
LogD (pH = 7.4) -1.70116  Log P -1.6949131 
摩尔折射率 169.8826 cm3 极化性 66.246475 Å3
极化表面积 230.99 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P -3.46  LOG S -3.38 
溶解度 2.78e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
4100 mg/L expand 查看数据来源
疏水性(logP)
1.1 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00826 external link
Item Information
Drug Groups approved
Description Amphoteric macrolide antifungal antibiotic from Streptomyces natalensis or S. chattanoogensis. It is used for a variety of fungal infections, mainly topically. [PubChem]
Indication For the treatment of fungal blepharitis, conjunctivitis, and keratitis caused by susceptible organisms including Fusarium solani keratitis.
Pharmacology Natamycin is an antifungal drug for topical ophthalmic administration. It is a tetraene polyene antibiotic derived from Streptomyces natalensis. It possesses in vitro activity against a variety of yeast and filamentous fungi, including Candida, Aspergillus, Cephalosporium, Fusarium and Penicillium. Although the activity against fungi is dose-related, natamycin is predominantly fungicidal. Natamycin is not effective in vitro against gram-positive or gram-negative bacteria. Topical administration appears to produce effective concentrations of natamycin within the corneal stroma but not in intraocular fluid.
Affected Organisms
Various Fungus Species
Absorption Systemic absorption should not be expected following topical administration, and as with other polyene antibiotics, absorption from the gastrointestinal tract is very poor.
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

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专利

专利

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互联网资源

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