Ecliptasaponin A - 10mM in DMSO , CAS No.78285-90-2

CAS: 78285-90-2 Cat. No.: E425942 분자식: C₃₆H₅₈O₉ 분자량: 634.84 EC 번호: 278-887-0 PubChem CID: 476537

GRADE & PURITY 10mM in DMSO

Synonyms

CCG-270299 | CHEBI:184046 | Echinocystic acid-3-o-glucoside | Echinocystic acid 3-glucoside | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Information

Ecliptasaponin A, a natural triterpenoid glucoside, has protective effects against the pulmonary fibrosis induced by bleomycin via reducing the oxidative stress, lung tissue inflammation, and the subsequent epithelial-mesenchymal transition.

Specifications

동의어

CCG-270299 | CHEBI:184046 | Echinocystic acid-3-o-glucoside | Echinocystic acid 3-glucoside | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

Ecliptasaponin A, a natural triterpenoid glucoside, has protective effects against the pulmonary fibrosis induced by bleomycin via reducing the oxidative stress, lung tissue inflammation, and the subsequent epithelial-mesenchymal transition.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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제품 특성

• ALogP: 3.598
• HBD 수: 5
• 회전 가능한 결합: 4

이름과 식별자

• Pubchem Sid: 528771196
• 정식 스마일: CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C(=O)O)C
• IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChIKey: WYDPEADEZMZKNM-ZBKPBKBGSA-N
• INCHI: 1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24+,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1
• 이성체 SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• PubChem CID: 476537
• 분자량: 634.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene glycosides
        • Level5 Triterpene glycosides
          • Level6 Triterpene saponins

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids Fatty acyl glycosides of mono- and disaccharides Hexoses O-glycosyl compounds Beta hydroxy acids and derivatives Oxanes Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Polyols Acetals Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - Fatty acyl glycoside - Fatty acyl glycoside of mono- or disaccharide - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Fatty acyl - Hydroxy acid - Monosaccharide - Oxane - Cyclic alcohol - Secondary alcohol - Organoheterocyclic compound - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Oxacycle - Carboxylic acid - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Primary alcohol - Aliphatic heteropolycyclic compound
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 157.519925640514
• 분자량: 634.800 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 634.408 Da
• Monoisotopic Mass: 634.408 Da
• Topological Polar Surface Area: 157.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 14
• 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