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Corytuberine - analytical standard, ≥98%, high purity , CAS No.517-56-6
Basic Description
Specifications & Purity
analytical standard, ≥98%
Grade
analytical standard
Taxonomic Classification
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 Naphthols and derivatives Tetrahydroisoquinolines Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Aporphine - Benzoquinoline - Phenanthrene - 1-naphthol - Naphthalene - Quinoline - Tetrahydroisoquinoline - Anisole - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Aralkylamine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen 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
Isoquinoline alkaloids
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol
INCHI
InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
InChIKey
WHFUDAOCYRYAKQ-LBPRGKRZSA-N
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC
Isomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC
Alternate CAS
517-56-6
PubChem CID
160500
MeSH Entry Terms
corytuberine
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
327.400 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
327.147 Da
Monoisotopic Mass
327.147 Da
Topological Polar Surface Area
62.200 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
461.000
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
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