Escin - ≥95% , CAS No.6805-41-0

CAS: 6805-41-0 Cat. No.: E121095 Summenformel: C₅₅H₈₆O₂₄ Molekulargewicht: 1131.26 EG-Nummer: 229-880-6 PubChem CID: 16211024

QUALITÄT & REINHEIT ≥95%

Synonyms

Aescin, 98% | AS-15594 | BDBM80094 | MLS002695979 | (2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrade

Storage

Room temperature

Shipped In

Normal

Übersicht

Product Application:

Escin, a natural mixture of triterpenoid saponins isolated from horse chestnut seeds, is used and studied as a vasoprotective anti-inflammatory, anti-edematous and antinociceptive agent.

Spezifikationen

Synonyme

Aescin, 98% | AS-15594 | BDBM80094 | MLS002695979 | (2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetrade

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488199073

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488199073

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-[[(4S,6bS,8R,9R)-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-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

InChIKey

AXNVHPCVMSNXNP-YSYFQUGBSA-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?/m1/s1

Isomere SMILES

C/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([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)C2CC1(C)C)C)O)CO)OC(=O)C

WGK Deutschland

2

RTECS

KF6296000

PubChem CID

16211024

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 (menschlich)

CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)

Discover Target: CCR6

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

Zugehörige Ziele (nicht menschlich)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol.
• 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: 19
• Undefined Atom Stereocenter Count: 8
• 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 ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 6805-41-0, the molecular formula is C55H86O24, and the molecular weight is 1131.26 g/mol. InChIKey AXNVHPCVMSNXNP-YSYFQUGBSA-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.