(-)-Roemerine - Moligand™,≥98% , CAS No.548-08-3

CAS: 548-08-3 Cat. No.: R648730 Molecular Weight: 279.33 PubChem CID: 119204

GRADE & PURITY Moligand™, ≥98%

Synonyms

NCGC00163613-01 | Roemerine | (R)-7-Methyl-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinoline | JCTYWRARKVGOBK-CQSZACIVSA-N | 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aR)- | MS-23964 | C

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

NCGC00163613-01 | Roemerine | (R)-7-Methyl-6, 7, 7a, 8-tetrahydro-5H-[1, 3]dioxolo[4', 5':4, 5]benzo[1, 2, 3-de]benzo[g]quinoline | JCTYWRARKVGOBK-CQSZACIVSA-N | 5H-Benzo(g)-1, 3-benzodioxolo(6, 5, 4-de)quinoline, 6, 7, 7a, 8-tetrahydro-7-methyl-, (7aR)- | MS-23964 | C

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Roemerine, an aporphine alkaloid, isolated from the leaves of Fibraurea recisa Pierre, functions by interacting with P-glycoprotein . Roemerine reverses the multidrug-resistance phenotype with cultured cells.

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1CCC2=CC3=C(C4=C2C1CC5=CC=CC=C54)OCO3
• IUPAC Name: (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
• InChIKey: JCTYWRARKVGOBK-CQSZACIVSA-N
• INCHI: 1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1
• Isomeric SMILES: CN1CCC2=CC3=C(C4=C2[C@H]1CC5=CC=CC=C54)OCO3
• Alternate CAS: 548-08-3
• PubChem CID: 119204
• MeSH Entry Terms: aporeine;roemerine;roemerine hydrochloride, (R)-isomer;roemerine, (S)-isomer
• Molecular Weight: 279.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Aporphines

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Benzodioxoles Aralkylamines Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Naphthalene - Quinoline - Tetrahydroisoquinoline - Benzodioxole - Aralkylamine - Benzenoid - Tertiary aliphatic amine - Tertiary amine - Acetal - Azacycle - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (358.00 mM; Need ultrasonic)
• Sensitivity: Light and moisture sensitive
• Molecular Weight: 279.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 279.126 Da
• Monoisotopic Mass: 279.126 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 414.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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