Exoticin - ≥98% , CAS No.13364-94-8

CAS: 13364-94-8 Cat. No.: E1060551 PubChem CID: 389000

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
• IUPAC Name: 3,5,6,7,8-pentamethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• InChIKey: XOMNGQLSQXRGSF-UHFFFAOYSA-N
• INCHI: 1S/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
• PubChem CID: 389000
• NSC Number: 684432

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass O-methylated flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: O-methylated flavonoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-O-methylated flavonoids
• Alternative Parents: 3'-O-methylated flavonoids 3-O-methylated flavonoids 4'-O-methylated flavonoids 5-O-methylated flavonoids 6-O-methylated flavonoids 7-O-methylated flavonoids Flavones 3-methoxychromones Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyranones and derivatives Heteroaromatic compounds Vinylogous esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-methoxyflavonoid-skeleton - 7-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 5-methoxyflavonoid-skeleton - 4p-methoxyflavonoid-skeleton - 3-methoxyflavonoid-skeleton - 3p-methoxyflavonoid-skeleton - Flavone - 3-methoxychromone - Chromone - 1-benzopyran - Benzopyran - Methoxybenzene - Phenol ether - Anisole - Phenoxy compound - Pyranone - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Vinylogous ester - Heteroaromatic compound - Oxacycle - Organoheterocyclic compound - Ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
• External Descriptors: Flavones and Flavonols

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

• Molecular Weight: 462.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 462.153 Da
• Monoisotopic Mass: 462.153 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 683.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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