β-Hederin , CAS No.35790-95-5

CAS: 35790-95-5 Cat. No.: H651298 분자식: C₄₁H₆₆O₁₁ 분자량: 734.96 EC 번호: 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

개요

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

사양

동의어

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,

생화학 및 생리적 메커니즘

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.

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

정식 스마일

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

이성체 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

대체 CAS

35790-95-5

PubChem CID

441929

MeSH 용어

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

분자량

734.96

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

관련 대상(인간)

A-375 (9258 Activities)

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DLD-1 (17511 Activities)

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HL-60 (67320 Activities)

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A549 (127892 Activities)

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HEK293 (82097 Activities)

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L02 (4864 Activities)

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관련 대상(비인간)

WEHI-164 (110 Activities)

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RAW264.7 (28094 Activities)

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J774 (3120 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 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