Kukoamine B - Moligand™,≥98% , CAS No.164991-67-7

CAS: 164991-67-7 Cat. No.: K412633 Molecular Weight: 530.66

GRADE & PURITY Moligand™, ≥98%

Synonyms

Benzenepropanamide, N-(3-aminopropyl)-N-(4-((3-((3-(3,4-dihydroxyphenyl)-1-oxopropyl)amino)propyl)amino)butyl)-3,4-dihydroxy- | N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)-N-{4-[(3-{[3-(3,4-dihydroxyphenyl)propanoyl]amino}propyl)amino]butyl}propanamide | N-

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Kukoamine B, a spermine alkaloid, is a potent dual LPS and CpG DNA inhibitor with Kd values of 1.23 µM and 0.66 µM, respectively. Kukoamine B exerts anti-inflammatory, anti-diabetic, anti-oxidant, anti-osteoporotic and neuroprotective effects.

Specifications

Synonyms

Benzenepropanamide, N-(3-aminopropyl)-N-(4-((3-((3-(3, 4-dihydroxyphenyl)-1-oxopropyl)amino)propyl)amino)butyl)-3, 4-dihydroxy- | N-(3-Aminopropyl)-3-(3, 4-dihydroxyphenyl)-N-{4-[(3-{[3-(3, 4-dihydroxyphenyl)propanoyl]amino}propyl)amino]butyl}propanamide | N-

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O
• IUPAC Name: N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide
• InChIKey: IWRAOCFRRTWUDF-UHFFFAOYSA-N
• INCHI: 1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)
• Isomeric SMILES: C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O
• Molecular Weight: 530.66
• Reaxy-Rn: 7323110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7323110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Fatty amides Benzene and substituted derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Fatty acyl - Fatty amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Amine - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• External Descriptors: amine

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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive；light sensitive
• Molecular Weight: 530.700 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 18
• Exact Mass: 530.31 Da
• Monoisotopic Mass: 530.31 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 669.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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