β-Hederin , CAS No.35790-95-5

CAS: 35790-95-5 Cat. No.: H651298 分子式: C₄₁H₆₆O₁₁ 分子量: 734.96 EC番号: 879-620-6 PubChem CID: 441929

Synonyms

SCHEMBL22761642 | Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl]oxy]-, (3.beta.)- | HY-N7489 | C08955 | DTXSID90331673 | FS-9829 | CHEBI:10419 | .beta.-Hederin | beta-Hederin | Q27108632 | (4aS,6aR,6aS,6bR,

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

β-Hederin, a saponin isolated from Hedera helix L.(Araliaceae), possesses antileishmanial activity. β-Hederin exhibits IC 50 values of 1.5 μM, 68 nM and 4.57 μM in L. Mexicana promastigotes, L. mexicana amastigotes and THP1 cells, respectively.

Form:Solid

仕様

同義語

SCHEMBL22761642 | Olean-12-en-28-oic acid, 3-[[2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl]oxy]-, (3.beta.)- | HY-N7489 | C08955 | DTXSID90331673 | FS-9829 | CHEBI:10419 | .beta.-Hederin | beta-Hederin | Q27108632 | (4aS,6aR,6aS,6bR,

生化学的・生理学的メカニズム

β-Hederin, a saponin isolated from Hedera helix L.(Araliaceae), possesses antileishmanial activity. β-Hederin exhibits IC 50 values of 1.5 μM, 68 nM and 4.57 μM in L. Mexicana promastigotes, L. mexicana amastigotes and THP1 cells, respectively.

保管条件

Protected from light,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。

名前と識別子

カノニカル・スマイル

CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

IUPAC Name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

InChIKey

IBAJNOZMACNWJD-HVUPOBLPSA-N

INCHI

1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1

異性体SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O

代替CAS番号

35790-95-5

PubChem CID

441929

MeSH用語

(3beta)-3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl)oxy)olean-12-en-28-oic acid;beta-hederin

分子量

734.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: O-glycosyl compounds Disaccharides Oxanes Secondary alcohols Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Disaccharide - Glycosyl compound - O-glycosyl compound - Oxane - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Polyol - Organoheterocyclic compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Alcohol - Organic oxygen compound - Aliphatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: Oleananes

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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 735.000 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 734.461 Da
• Monoisotopic Mass: 734.461 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 17
• 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