Baicalin methyl ester - ≥98% , CAS No.82475-03-4

CAS: 82475-03-4 Cat. No.: B1274621 PubChem CID: 15223582

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• 정식 스마일: COC(=O)C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
• InChIKey: AOWRAYJMTOYETH-SXFAUFNYSA-N
• INCHI: 1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)32-13-8-12-14(16(25)15(13)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,17-20,22,24-28H,1H3/t17-,18-,19+,20-,22+/m0/s1
• 이성체 SMILES: COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O)O
• PubChem CID: 15223582

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Flavonoids
      • Subclass Flavonoid glycosides
        • Level5 Flavonoid O-glycosides
          • Level6 Flavonoid O-glucuronides
            • Level7 Flavonoid-7-O-glucuronides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides - Flavonoid O-glucuronides
• Direct Parent: Flavonoid-7-O-glucuronides
• Alternative Parents: Flavonoid-7-O-glycosides 6-hydroxyflavonoids Flavones 5-hydroxyflavonoids Phenolic glycosides O-glucuronides Hexoses Chromones O-glycosyl compounds Beta hydroxy acids and derivatives Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Oxanes Heteroaromatic compounds Vinylogous acids Methyl esters Secondary alcohols Oxacyclic compounds Acetals Polyols Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glucuronide - Flavonoid-7-o-glycoside - 5-hydroxyflavonoid - 6-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Beta-hydroxy acid - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Oxane - Pyran - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Hydroxy acid - Vinylogous acid - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Secondary alcohol - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Acetal - Polyol - Organooxygen compound - Carbonyl group - Organic oxide - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid 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

화학 및 물리적 특성

• 분자량: 460.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 460.101 Da
• Monoisotopic Mass: 460.101 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 763.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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