Escin IA - ≥99% , CAS No.123748-68-5

CAS: 123748-68-5 Cat. No.: E650042 Summenformel: C₅₅H₈₆O₂₄ Molekulargewicht: 1131.26 EG-Nummer: 683-254-0 PubChem CID: 6476030

QUALITÄT & REINHEIT ≥99%

Synonyms

alpha-Aescusan | MS-31999 | Q27282901 | alpha-Reparil | HY-N0554 | escin Ia | UNII-LB5DJT9FIW | Escin alpha-escin [MI] | EX-A6780 | .alpha.-Escin | beta-Escin | .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-22-(ACETYLO

Storage

Protected from light,Store at -20°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Escin IA is a triterpene saponin isolated from Aesculus hippocastanum , which inhibits HIV-1 protease with IC 50 values of 35 μM. Escin IA has anti-TNBC metastasis activity, and its action mechanisms involved inhibition of epithelial-mesenchymal transition process by down-regulating LOXL2 expression.

Spezifikationen

Synonyme

alpha-Aescusan | MS-31999 | Q27282901 | alpha-Reparil | HY-N0554 | escin Ia | UNII-LB5DJT9FIW | Escin alpha-escin [MI] | EX-A6780 | .alpha.-Escin | beta-Escin | .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-22-(ACETYLO

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Escin IA is a triterpene saponin isolated from Aesculus hippocastanum , which inhibits HIV-1 protease with IC 50 values of 35 μM. Escin IA has anti-TNBC metastasis activity, and its action mechanisms involved inhibition of epithelial-mesenchymal transitio

Storage

Protected from light,Store at -20°C

Verschickt in

Dry ice packs + Cold packs

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C

IUPAC Name

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

InChIKey

AXNVHPCVMSNXNP-IVKVKCDBSA-N

INCHI

1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

Isomere SMILES

C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C

Alternative CAS-Nummer

123748-68-5

PubChem CID

6476030

MeSH-Eintrag

escin Ia;escin-Ia

Molekulargewicht

1131.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Terpene glycosides
        • Ebene5 Triterpene glycosides
          • Ebene6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Oligosaccharides 16-oxosteroids 7-alpha-hydroxysteroids Fatty acyl glycosides O-glucuronides O-glycosyl compounds Tricarboxylic acids and derivatives Fatty acid esters Pyrans Oxanes Enoate esters Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Polyols Carboxylic acids Acetals Primary alcohols Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Oligosaccharide - Hydroxysteroid - 16-oxosteroid - Oxosteroid - 7-alpha-hydroxysteroid - 7-hydroxysteroid - Steroid - Fatty acyl glycoside - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Glycosyl compound - O-glycosyl compound - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Pyran - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Polyol - Acetal - Organoheterocyclic compound - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Primary alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
• 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

Zugehörige Ziele (nicht menschlich)

Protease (18 Activities)

Explore this target

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

SARS-CoV (424 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (88.40 mM; Need ultrasonic)
• Molekulargewicht: 1131.300 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 16
• Exact Mass: 1130.55 Da
• Monoisotopic Mass: 1130.55 Da
• Topological Polar Surface Area: 388.000 Ų
• Heavy Atom Count: 79
• Formal Charge: 0
• Complexity: 2300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 27
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 123748-68-5, the molecular formula is C55H86O24, and the molecular weight is 1131.26 g/mol. InChIKey AXNVHPCVMSNXNP-IVKVKCDBSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.