Arctiin - 10mM in DMSO , CAS No.20362-31-6

CAS: 20362-31-6 Cat. No.: A422478 分子式: C₂₇H₃₄O₁₁ 分子量: 534.55 PubChem CID: 100528

GRADE & PURITY 10mM in DMSO

Synonyms

Arctiin|20362-31-6|Arctigenin-4-glucoside|Arctii|NSC 315527|(-)-Arctiin|UNII-TM5RQ949K7|CCRIS 8412|TM5RQ949K7|CHEBI:80793|NSC-315527|2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-tran

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

同義語

Arctiin | 20362-31-6 | Arctigenin-4-glucoside | Arctii | NSC 315527 | (-)-Arctiin | UNII-TM5RQ949K7 | CCRIS 8412 | TM5RQ949K7 | CHEBI:80793 | NSC-315527 | 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-tran

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: 528773177
• カノニカル・スマイル: COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC
• IUPAC Name: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
• InChIKey: XOJVHLIYNSOZOO-SWOBOCGESA-N
• INCHI: 1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
• 異性体SMILES: COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC
• PubChem CID: 100528
• 分子量: 534.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • 分類 Lignan glycosides

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• 分類: Lignan glycosides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lignan glycosides
• Alternative Parents: Dibenzylbutyrolactone lignans Lignan lactones Fatty acyl glycosides of mono- and disaccharides Phenolic glycosides Alkyl glycosides O-glycosyl compounds Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers Oxanes Monosaccharides Gamma butyrolactones Tetrahydrofurans Secondary alcohols Carboxylic acid esters Oxacyclic compounds Polyols Monocarboxylic acids and derivatives Acetals Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Lignan glycoside - Dibenzylbutyrolactone - Lignan lactone - Tetrahydrofuran lignan - 9,9p-epoxylignan - Furanoid lignan - Phenolic glycoside - Fatty acyl glycoside of mono- or disaccharide - Fatty acyl glycoside - Alkyl glycoside - Glycosyl compound - O-glycosyl compound - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Phenol ether - Methoxybenzene - Anisole - Alkyl aryl ether - Fatty acyl - Oxane - Monocyclic benzene moiety - Monosaccharide - Gamma butyrolactone - Benzenoid - Tetrahydrofuran - Secondary alcohol - Lactone - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Polyol - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic oxide - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.
• External Descriptors: Lignan glycosides

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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 534.600 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 534.21 Da
• Monoisotopic Mass: 534.21 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 753.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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

参考文献

1. Jiatao Mao, Wenqing Ruan, Qing Chen.  (2020)  Understanding the Aqueous Solubility of Anthraquinone Sulfonate Salts: The Quest for High Capacity Electrolytes of Redox Flow Batteries.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,  167  (7): (070522).  [PMID:] [10.1149/1945-7111/ab7550]

2. Nai-Chang Hou, Hui-Hui Gao, Zhao-Jie Qiu, Yan-Hong Deng, Ya-Ting Zhang, Zi-Cheng Yang, Ling-Biao Gu, Hua-Min Liu, Xin-Liang Zhu, Zhao Qin, Xue-De Wang.  (2024)  Quality and active constituents of safflower seed oil: A comparison of cold pressing, hot pressing, Soxhlet extraction and subcritical fluid extraction.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2024.116184]