Specnuezhenide - 10mM in DMSO , CAS No.449733-84-0

CAS: 449733-84-0 Cat. No.: S424044 分子式: C₃₁H₄₂O₁₇ 分子量: 686.66 PubChem CID: 11146840

GRADE & PURITY 10mM in DMSO

Synonyms

methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate | (8E)-Nuezhenide | Specnuezheni

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

Specnuezhenide (Nuezhenide), one of the main ingredients of Chinese medicine, has anti-angiogenic and vision improvement effects.

Specifications

同義語

methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate | (8E)-Nuezhenide | Specnuezheni

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

Specnuezhenide (Nuezhenide), one of the main ingredients of Chinese medicine, has anti-angiogenic and vision improvement effects.

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。

製品の性質

• ALogP: -1.339
• HBD数: 8
• 回転可能な結合: 14

名前と識別子

• パブケム・シド: 528773195
• カノニカル・スマイル: CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O
• IUPAC Name: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• InChIKey: STKUCSFEBXPTAY-GSUVRYNNSA-N
• INCHI: 1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3-/t17-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1
• 異性体SMILES: C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OCCC4=CC=C(C=C4)O)O)O)O
• PubChem CID: 11146840
• 分子量: 686.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Saccharolipids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Saccharolipids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Saccharolipids
• Alternative Parents: Terpene glycosides O-glycosyl compounds Tyrosols and derivatives Aromatic monoterpenoids Iridoids and derivatives Monocyclic monoterpenoids 1-hydroxy-2-unsubstituted benzenoids Sugar acids and derivatives Benzene and substituted derivatives Dicarboxylic acids and derivatives Monosaccharides Oxanes Methyl esters Enoate esters Vinylogous esters Secondary alcohols Polyols Acetals Oxacyclic compounds Primary alcohols Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Saccharolipid - Terpene glycoside - Glycosyl compound - Secoiridoid-skeleton - O-glycosyl compound - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Tyrosol derivative - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Sugar acid - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Benzenoid - Methyl ester - Enoate ester - Vinylogous ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Alcohol - Organic oxide - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as saccharolipids. These are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
• 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）

IL2 Tchem Interleukin-2 (1 Activities)

Discover Target: IL2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

関連ターゲット（非人間）

Il2 Interleukin-2 (29 Activities)

Discover Target: Il2

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

• DMSO（mg / mL） 最大溶解度: 10
• DMSO（mM） 最大溶解度: 14.5633546559292
• 分子量: 686.700 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 14
• Exact Mass: 686.242 Da
• Monoisotopic Mass: 686.242 Da
• Topological Polar Surface Area: 261.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1120.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 12
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

参考文献

1. Jiahong Han, Min Dai, Yan Zhao, Enbo Cai, Lianxue Zhang, Xiaohuan Jia, Nian Sun, Xuan Fei, Hui Shu.  (2019)  Compatibility effects of ginseng and Ligustrum lucidum Ait herb pair on hematopoietic recovery in mice with cyclophosphamide-induced myelosuppression and its material basis.  Journal of Ginseng Research,      [PMID:32148411] [10.1016/j.jgr.2019.01.001]