squalamine - Moligand™ , CAS No.148717-90-2

CAS: 148717-90-2 Cat. No.: S613686 PubChem CID: 72495

GRADE & PURITY Moligand™

Synonyms

AKOS030526099 | [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate | HY-16468

Storage

Room temperature

Specifications

同義語

AKOS030526099 | [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate | HY-16468

仕様と純度

Moligand™

保管条件

Room temperature

等級

Moligand™

名前と識別子

• カノニカル・スマイル: CC(C)C(CCC(C)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)NCCCNCCCCN)C)O)C)OS(=O)(=O)O
• IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
• InChIKey: UIRKNQLZZXALBI-MSVGPLKSSA-N
• INCHI: 1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
• 異性体SMILES: C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C
• 代替CAS番号: 148717-90-2
• PubChem CID: 72495
• MeSH用語: 3beta-N-1-(N-(3-(4-aminobutyl))-1,3-diaminopropane)-7alpha,24-dihydroxy-5alpha-cholestane 24-sulfate;squalamine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Monohydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Monohydroxy bile acids, alcohols and derivatives
• Alternative Parents: Pregnane-type alkaloids 7-hydroxysteroids Azasteroids and derivatives Sulfated steroids Alkaloids and derivatives Sulfuric acid monoesters Alkyl sulfates Secondary alcohols Cyclic alcohols and derivatives Dialkylamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Monohydroxy bile acid, alcohol, or derivatives - Sulfated steroid skeleton - Steroidal alkaloid - Pregnane-type alkaloid - Hydroxysteroid - 7-hydroxysteroid - Azasteroid - Alkaloid or derivatives - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Cyclic alcohol - Organic sulfuric acid or derivatives - Secondary alcohol - Secondary amine - Secondary aliphatic amine - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alcohol - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.
• External Descriptors: Marine nature products

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（非人間）

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Micrococcus luteus (7463 Activities)

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Staphylococcus aureus (210822 Activities)

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Klebsiella aerogenes (4963 Activities)

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Escherichia coli (133304 Activities)

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Proteus mirabilis (3894 Activities)

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Serratia marcescens (3237 Activities)

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Bacillus subtilis (32866 Activities)

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作用メカニズム

化学的性質と物理的性質

• 分子量: 628.000 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 627.464 Da
• Monoisotopic Mass: 627.464 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 976.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 148717-90-2. InChIKey UIRKNQLZZXALBI-MSVGPLKSSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.