Iristectorin A - ≥97% , CAS No.37744-61-9

CAS: 37744-61-9 Cat. No.: I974317 PubChem CID: 11968629

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

カノニカル・スマイル

COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O)O

IUPAC Name

5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

InChIKey

HFODKTZIQVSGJO-ZTATXHNCSA-N

INCHI

1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

異性体SMILES

COC1=C(C=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

PubChem CID

11968629

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Isoflavonoids
• Subclass: Isoflavonoid O-glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavonoid O-glycosides
• Alternative Parents: 3'-hydroxy,4'-methoxyisoflavonoids 4'-O-methylisoflavones Hydroxyisoflavonoids Isoflavones Phenolic glycosides Hexoses Chromones O-glycosyl compounds Methoxyphenols Anisoles Phenoxy compounds Methoxybenzenes 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Polyols Acetals Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoflavonoid-7-o-glycoside - Isoflavonoid o-glycoside - 3'-hydroxy,4'-methoxyisoflavonoid - 4p-o-methylisoflavone - Isoflavone - Hydroxyisoflavonoid - Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Chromone - Glycosyl compound - Benzopyran - Methoxyphenol - 1-benzopyran - Anisole - Phenoxy compound - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Pyranone - Oxane - Monosaccharide - Benzenoid - Pyran - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Polyol - Organoheterocyclic compound - Oxacycle - Acetal - Ether - Alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 492.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 492.127 Da
• Monoisotopic Mass: 492.127 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 776.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 37744-61-9. InChIKey HFODKTZIQVSGJO-ZTATXHNCSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.