Epmedin C - 10mM in DMSO , CAS No.110642-44-9

CAS: 110642-44-9 Cat. No.: E580386 分子式: C₃₉H₅₀O₁₉ 分子量: 822.8

グレード＆純度 10mM in DMSO

Synonyms

HY-N0260 | DTXSID90149351 | 4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- | CCG-270510 | A906383 | AKOS032962020 | Bao

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

仕様

同義語

HY-N0260 | DTXSID90149351 | 4H-1-Benzopyran-4-one, 3-((6-deoxy-2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-mannopyranosyl)oxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)- | CCG-270510 | A906383 | AKOS032962020 | Bao

仕様と純度

10mM in DMSO

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

名前と識別子

パブケム・シド

528772959

カノニカル・スマイル

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O

IUPAC Name

3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-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

ULZLIYVOYYQJRO-JIYCBSMMSA-N

INCHI

1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1

異性体SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O

分子量

822.8

Reaxy-Rn

38880423

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38880423&ln=

Taxonomic Classification

Taxonomy Tree

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

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

化学的性質と物理的性質

• 感度: heat sensitive
• 分子量: 822.800 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 11
• Exact Mass: 822.295 Da
• Monoisotopic Mass: 822.295 Da
• Topological Polar Surface Area: 293.000 Ų
• Heavy Atom Count: 58
• Formal Charge: 0
• Complexity: 1450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 15
• 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