Pectolinarin - ≥98%(HPLC) , CAS No.28978-02-1

CAS: 28978-02-1 Cat. No.: P169306 分子式: C₂₉H₃₄O₁₅ 分子量: 622.57 PubChem CID: 168849

グレード＆純度 ≥98%(HPLC)

Synonyms

BDBM50046953 | s9054 | AKOS030489916 | CHEBI:156327 | DTXSID70951590 | 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE | AS-78048 | PECTOLINARIN [INCI] | CCG-270258 | Pe

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

仕様

同義語

BDBM50046953 | s9054 | AKOS030489916 | CHEBI:156327 | DTXSID70951590 | 7-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-6-METHOXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE | AS-78048 | PECTOLINARIN [INCI] | CCG-270258 | Pe

仕様と純度

≥98%(HPLC)

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

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。

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

488188421

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488188421

カノニカル・スマイル

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O

IUPAC Name

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

InChIKey

DUXQKCCELUKXOE-CBBZIXHGSA-N

INCHI

1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1

異性体SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O

PubChem CID

168849

分子量

622.57

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: 4'-O-methylated flavonoids 6-O-methylated flavonoids 5-hydroxyflavonoids Flavones Phenolic glycosides O-glycosyl compounds Chromones Disaccharides Phenoxy compounds Anisoles Methoxybenzenes 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Alkyl aryl ethers Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flavonoid-7-o-glycoside - 4p-methoxyflavonoid-skeleton - 6-methoxyflavonoid-skeleton - 5-hydroxyflavonoid - Flavone - Hydroxyflavonoid - Phenolic glycoside - Chromone - Disaccharide - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Pyranone - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Oxane - Pyran - Monocyclic benzene moiety - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Ether - Organic oxygen compound - Organooxygen compound - Alcohol - Organic oxide - 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

関連ターゲット（人間）

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

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A-375 (9258 Activities)

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ACHN (49357 Activities)

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Caco-2 (12174 Activities)

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COR-L23 (253 Activities)

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MRC5 (9203 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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C32 (251 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 31.25 mg/mL (50.20 mM; Need ultrasonic)
• 感度: Light sensitive；Air sensitive；Heat sensitive
• 分子量: 622.600 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 622.19 Da
• Monoisotopic Mass: 622.19 Da
• Topological Polar Surface Area: 223.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1000.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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