Xanthoplanine - ≥95% , CAS No.6872-88-4

CAS: 6872-88-4 Cat. No.: X1295857 PubChem CID: 14262868

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

INHIBITOR

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C

IUPAC Name

(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol

InChIKey

FGUCOPALAZXICJ-HNNXBMFYSA-O

INCHI

1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1

Isomeri SMILES

C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)OC)C

CAS alternativo

6872-88-4

PubChem CID

14262868

Termini MeSH

(6aS)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium-9-ol;xanthoplanine

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Aporphines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Aporphines
• Alternative Parents: Phenanthrenes and derivatives Benzoquinolines Tetrahydroisoquinolines Naphthalenes Anisoles Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tetraalkylammonium salts Azacyclic compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aporphine - Benzoquinoline - Phenanthrene - Naphthalene - Tetrahydroisoquinoline - Quinoline - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Phenol - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Organoheterocyclic compound - Azacycle - Ether - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Amine - Organic cation - Aromatic heteropolycyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 356.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 356.186 Da
• Monoisotopic Mass: 356.186 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 1
• Complexity: 512.000
• 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