Aloeresin D - ≥99% , CAS No.105317-67-7

CAS: 105317-67-7 Cat. No.: A648074 분자식: C₂₉H₃₂O₁₁ 분자량: 556.56 PubChem CID: 14211225

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

개요

Aloeresin D is a chromone glycoside isolated from Aloe vera , inhibits β-Secretase ( BACE1 ) activity, with an IC 50 of 39 μM.

Form:Solid

Specifications

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Aloeresin D is a chromone glycoside isolated from Aloe vera , inhibits β-Secretase ( BACE1 ) activity, with an IC 50 of 39 μM.

보관 조건

Store at 2-8°C,Protected from light,Desiccated

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥99%

이름과 식별자

정식 스마일

CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC

IUPAC Name

[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2R)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

InChIKey

OUGNWRCWQLUXHX-ACWXGELRSA-N

INCHI

1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21-,25-,26+,28+,29-/m1/s1

이성체 SMILES

CC1=CC(=C(C2=C1C(=O)C=C(O2)C[C@@H](C)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC

PubChem CID

14211225

분자량

556.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Coumaric acid esters Cinnamic acid esters Coumaric acids and derivatives C-glycosyl compounds Chromones Styrenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Pyranones and derivatives Fatty acid esters Oxanes Monosaccharides Enoate esters Heteroaromatic compounds Secondary alcohols Dialkyl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Primary alcohols Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - Coumaric acid ester - Hydroxycinnamic acid or derivatives - Cinnamic acid ester - Coumaric acid or derivatives - Cinnamic acid or derivatives - C-glycosyl compound - Chromone - 1-benzopyran - Benzopyran - Styrene - Anisole - Fatty acid ester - Alkyl aryl ether - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Monosaccharide - Oxane - Pyran - Enoate ester - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Ether - Monocarboxylic acid or derivatives - Dialkyl ether - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Carbonyl group - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• 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

• 용해성: DMSO : 250 mg/mL (449.19 mM; ultrasonic and warming and heat to 60°C)
• 분자량: 556.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 556.194 Da
• Monoisotopic Mass: 556.194 Da
• Topological Polar Surface Area: 172.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 942.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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