Allomatrine - ≥98%(HPLC) , CAS No.641-39-4

CAS: 641-39-4 Cat. No.: A304257 Molecular Weight: 248.36

GRADE & PURITY ≥98%(HPLC)

Synonyms

MS-23520 | (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one | (+)-allomatrine | AKOS040759060 | Allomatrine | (7aS,13aR,13bR,13cR)-Dodecahydro-1H,5H,10H-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one | HY-N0050 | (1R,2R,9S,17R)-

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MS-23520 | (1R, 2R, 9S, 17R)-7, 13-diazatetracyclo[7.7.1.02, 7.013, 17]heptadecan-6-one | (+)-allomatrine | AKOS040759060 | Allomatrine | (7aS, 13aR, 13bR, 13cR)-Dodecahydro-1H, 5H, 10H-dipyrido[2, 1-f:3', 2', 1'-ij][1, 6]naphthyridin-10-one | HY-N0050 | (1R, 2R, 9S, 17R)-

Specifications & Purity

≥98%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504764474
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764474
• Canonical Smiles: C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
• IUPAC Name: (1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
• InChIKey: ZSBXGIUJOOQZMP-KYEXWDHISA-N
• INCHI: 1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1
• Isomeric SMILES: C1C[C@@H]2[C@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1
• Molecular Weight: 248.36
• Reaxy-Rn: 102206
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=102206&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Lupin alkaloids
      • Subclass Matrine alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Lupin alkaloids
• Subclass: Matrine alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Matrine alkaloids
• Alternative Parents: Quinolizidinones Naphthyridines Piperidinones Delta lactams Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Matrine - Quinolizidinone - Naphthyridine - Quinolizidine - Delta-lactam - Piperidinone - Piperidine - Tertiary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as matrine alkaloids. These are lupin alkaloids with a structure based on the matrine skeleton, a four-ring skeleton that based on a saturated dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one skeleton.
• External Descriptors: Not available

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

Associated Targets(Human)

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 248.360 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 248.189 Da
• Monoisotopic Mass: 248.189 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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