Buddlenoid A , CAS No.142750-32-1

CAS: 142750-32-1 Cat. No.: B1252416 PubChem CID: 5315462

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• InChIKey: GVLNXQDHAFPPFW-HESOAOHTSA-N
• INCHI: 1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
• Isomere SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
• Alternative CAS-Nummer: 142750-32-1
• PubChem CID: 5315462

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Flavonoids
      • Subclass Flavonoid glycosides
        • Ebene5 Flavonoid O-glycosides
          • Ebene6 Flavonoid-7-O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: Flavonols 3-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Phenolic glycosides Coumaric acid esters Cinnamic acid esters Coumaric acids and derivatives Chromones O-glycosyl compounds Styrenes 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Fatty acid esters Oxanes Monosaccharides Vinylogous acids Enoate esters Heteroaromatic compounds Secondary alcohols Monocarboxylic acids and derivatives Acetals Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - 3-hydroxyflavone - Hydroxyflavonoid - 3-hydroxyflavonoid - 4'-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Phenolic glycoside - Coumaric acid ester - Hydroxycinnamic acid or derivatives - Cinnamic acid or derivatives - Coumaric acid or derivatives - Cinnamic acid ester - Glycosyl compound - O-glycosyl compound - Chromone - Benzopyran - 1-benzopyran - Styrene - Fatty acid ester - Pyranone - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyran - Benzenoid - Oxane - Fatty acyl - Monosaccharide - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Acetal - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Polyol - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 594.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 594.137 Da
• Monoisotopic Mass: 594.137 Da
• Topological Polar Surface Area: 213.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1