Aloperine - 10mM in Water , CAS No.56293-29-9

CAS: 56293-29-9 Cat. No.: A580295 Molecular Weight: 232.36 EC Number: 637-202-9

GRADE & PURITY 10mM in Water

Synonyms

(1R,2S,9R,10R)-3,15-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)?,(1)?]HEPTADEC-7-ENE | Aloperine, 96% | Alop1 compound | CCG-266811 | HY-13516 | (1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadec-7-ene | HMS3656I19 | InChI=1/C5H11NO/c1-5(2,3)6-4-7

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

(1R, 2S, 9R, 10R)-3, 15-DIAZATETRACYCLO[7.7.1.0(2), ?.0(1)?, (1)?]HEPTADEC-7-ENE | Aloperine, 96% | Alop1 compound | CCG-266811 | HY-13516 | (1R, 2S, 9R, 10R)-3, 15-diazatetracyclo[7.7.1.0^{2, 7}.0^{10, 15}]heptadec-7-ene | HMS3656I19 | InChI=1/C5H11NO/c1-5(2, 3)6-4-7

Specifications & Purity

10mM in Water

Biochemical and Physiological Mechanisms

Aloperine is an alkaloid with antiviral, anticancer, antioxidant, and anti-inflammatory activity. It has shown antifibrotic activity in mouse models of pulmonary fibrosis, anticancer activity in human osteosarcoma and thyroid cancer cells, neuroprotective

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C1CCN2CC3CC(C2C1)C=C4C3NCCC4
• IUPAC Name: (1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene
• InChIKey: SKOLRLSBMUGVOY-GBJTYRQASA-N
• INCHI: 1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1
• Isomeric SMILES: C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4
• Molecular Weight: 232.36
• Reaxy-Rn: 8212917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8212917&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Lupin alkaloids
• Subclass: Aloperine and related alkaloids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aloperine and related alkaloids
• Alternative Parents: Quinolizidines Piperidines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Aloperine skeleton - Quinolizidine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aloperine and related alkaloids. These are lupin Alkaloids with a structure based on the aloperine skeleton. Aloperine is a tetracyclic compound made up of a quinolizidine and a decahydroquinoline joined to form 3,15-diazatetracycloheptadecane.
• 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)

MT4 (17854 Activities)

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HEK-293T (167025 Activities)

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Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

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Human immunodeficiency virus 1 (70413 Activities)

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Hepatitis C virus (23859 Activities)

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Vesicular stomatitis virus (4460 Activities)

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Influenza A virus (11224 Activities)

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MDCK (10148 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Marburgvirus (118 Activities)

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SARS-CoV-2 (38078 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO: 2 mg/mL, clear
• Sensitivity: Sensitive to humidity
• Specific Rotation[α]: 73°～ 89°
• Melt Point(°C): 67-72（ °C）
• Molecular Weight: 232.360 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 232.194 Da
• Monoisotopic Mass: 232.194 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 336.000
• 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

References

1. Li Hui, Ma Chunxia, Gao Meng, Li Yong, Xie Lei, Zhao Dantong, Zhang Runhao, Zhang Guanhua, Li Wenhan, Rong Rong, Kong Biao.  (2022)  Ti3C2(OH)x-assisted LDI-TOF-MS for the rapid analysis of natural small molecules.  ANALYTICAL AND BIOANALYTICAL CHEMISTRY,  414  (29): (8447-8461).  [PMID:36323886] [10.1007/s00216-022-04382-z]