Icariside I - analytical standard , CAS No.56725-99-6

CAS: 56725-99-6 Cat. No.: I399232 분자식: C₂₇H₃₀O₁₁ 분자량: 530.52

GRADE & PURITY Analytical standard

Synonyms

3,5,7-Trihydroxy-4'-methoxy-8'-prenylflavone-3-O-alpha-L-rhamnopranoxide | icariside 1 | 3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one | s3

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

동의어

3,5,7-Trihydroxy-4'-methoxy-8'-prenylflavone-3-O-alpha-L-rhamnopranoxide | icariside 1 | 3,5-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one | s3

사양 및 순도

analytical standard

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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등급

분석 표준물질

이름과 식별자

Pubchem Sid

508814511

정식 스마일

CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)OC4C(C(C(C(O4)CO)O)O)O)C

IUPAC Name

3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

InChIKey

IYCPMVXIUPYNHI-WPKKLUCLSA-N

INCHI

1S/C27H30O11/c1-12(2)4-9-15-17(36-27-24(34)22(32)20(30)18(11-28)37-27)10-16(29)19-21(31)23(33)25(38-26(15)19)13-5-7-14(35-3)8-6-13/h4-8,10,18,20,22,24,27-30,32-34H,9,11H2,1-3H3/t18-,20-,22+,24-,27-/m1/s1

이성체 SMILES

CC(=CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C

분자량

530.52

Reaxy-Rn

38880422

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38880422&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Flavonoids
• Subclass: Flavonoid glycosides
• Intermediate Tree Nodes: Flavonoid O-glycosides
• Direct Parent: Flavonoid-7-O-glycosides
• Alternative Parents: 8-prenylated flavones 4'-O-methylated flavonoids Flavonols 3-hydroxyflavonoids 5-hydroxyflavonoids Phenolic glycosides Hexoses Chromones O-glycosyl compounds Anisoles Phenoxy compounds Methoxybenzenes 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Polyols Acetals Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - 8-prenylated flavone - 4p-methoxyflavonoid-skeleton - 3-hydroxyflavone - 3-hydroxyflavonoid - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Pyranone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Pyran - Oxane - Benzenoid - Monosaccharide - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Polyol - Ether - Organoheterocyclic compound - Acetal - Oxacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Alcohol - Primary alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 530.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 530.179 Da
• Monoisotopic Mass: 530.179 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 891.000
• 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