Jaceidin triacetate - ≥98% , CAS No.14397-69-4

CAS: 14397-69-4 Cat. No.: J1339340 PubChem CID: 634981

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C)OC)OC
• IUPAC Name: [4-(5,7-diacetyloxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
• InChIKey: DGHDHYGZDLRGBT-UHFFFAOYSA-N
• INCHI: 1S/C24H22O11/c1-11(25)32-15-8-7-14(9-16(15)29-4)21-24(31-6)20(28)19-17(35-21)10-18(33-12(2)26)22(30-5)23(19)34-13(3)27/h7-10H,1-6H3
• Isomeric SMILES: CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC(=O)C)OC)OC(=O)C)OC)OC
• PubChem CID: 634981

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: 6-O-methylated flavonoids
• Alternative Parents: 3'-O-methylated flavonoids 3-O-methylated flavonoids Flavones 3-methoxychromones Phenol esters Tricarboxylic acids and derivatives Phenoxy compounds Methoxybenzenes Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3p-methoxyflavonoid-skeleton - 3-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - Flavone - 3-methoxychromone - Chromone - Benzopyran - Phenol ester - 1-benzopyran - Tricarboxylic acid or derivatives - Phenol ether - Methoxybenzene - Anisole - Phenoxy compound - Pyranone - Alkyl aryl ether - Benzenoid - Pyran - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
• 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

• Molecular Weight: 486.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 486.116 Da
• Monoisotopic Mass: 486.116 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 866.000
• 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