Dihydrodaidzin , CAS No.121927-96-6

CAS: 121927-96-6 Cat. No.: D952031 PubChem CID: 10341941

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1C(C(=O)C2=C(O1)C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
• IUPAC Name: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• InChIKey: KKJXSJGKUZBVIH-RGHIGTIISA-N
• INCHI: 1S/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2/t14?,16-,18-,19+,20-,21-/m1/s1
• 이성체 SMILES: C1C(C(=O)C2=C(O1)C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O
• PubChem CID: 10341941
• MeSH 용어: dihydrodaidzin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Isoflavonoids
      • Subclass Isoflavonoid O-glycosides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Isoflavonoids
• Subclass: Isoflavonoid O-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid O-glycosides
• Alternative Parents: Isoflavanols Isoflavanones Phenolic glycosides Hexoses Chromones O-glycosyl compounds Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Oxanes Secondary alcohols Oxacyclic compounds Acetals Polyols Primary alcohols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid o-glycoside - Isoflavonoid-7-o-glycoside - Isoflavanol - Isoflavanone - Isoflavan - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - 1-benzopyran - Benzopyran - Chromane - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Oxane - Monocyclic benzene moiety - Benzenoid - Monosaccharide - Secondary alcohol - Ketone - Ether - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Primary alcohol - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
• 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: 418.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 418.126 Da
• Monoisotopic Mass: 418.126 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 593.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1