Calenduloside E - ≥98% , CAS No.26020-14-4

CAS: 26020-14-4 Cat. No.: C646832 Molecular Weight: 632.82 PubChem CID: 176079

GRADE & PURITY ≥98%

Synonyms

Q27104421 | Silphioside F | .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.)-17-CARBOXY-28-NOROLEAN-12-EN-3-YL | GLUCOPYRANOSIDURONIC ACID, 3.BETA.-HYDROXYOLEAN-12-EN-28-OIC ACID, .BETA.-D- | AC-34369 | Calenduloside E | OLEANOLIC ACID 3-O-.BETA.-D-GLUCURONO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Calenduloside E (CE) is a natural pentacyclic triterpenoid saponin extracted from Aralia elata. Calenduloside E (CE) has anti-apoptotic potent by targeting heat shock protein 90 ( Hsp90 ).

Form:Solid

Specifications

Synonyms

Q27104421 | Silphioside F | .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.)-17-CARBOXY-28-NOROLEAN-12-EN-3-YL | GLUCOPYRANOSIDURONIC ACID, 3.BETA.-HYDROXYOLEAN-12-EN-28-OIC ACID, .BETA.-D- | AC-34369 | Calenduloside E | OLEANOLIC ACID 3-O-.BETA.-D-GLUCURONO

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Calenduloside E (CE) is a natural pentacyclic triterpenoid saponin extracted from Aralia elata . Calenduloside E (CE) has anti-apoptotic potent by targeting heat shock protein 90 ( Hsp90 ).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)O)C
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChIKey: IUCHKMAZAWJNBJ-RCYXVVTDSA-N
• INCHI: 1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
• PubChem CID: 176079
• Molecular Weight: 632.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Triterpene glycosides
• Direct Parent: Triterpene saponins
• Alternative Parents: Triterpenoids O-glucuronides Hexoses O-glycosyl compounds Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Pyrans Oxanes Secondary alcohols Polyols Acetals Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpene saponin - Triterpenoid - 1-o-glucuronide - O-glucuronide - Glucuronic acid or derivatives - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy acid - Dicarboxylic acid or derivatives - Pyran - Oxane - Hydroxy acid - Monosaccharide - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Polyol - Acetal - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: 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: 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

Associated Targets(Human)

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Discover Target: TOP1

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

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

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

MCF7 (126967 Activities)

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

NCI-H460 (60772 Activities)

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

Associated Targets(non-human)

Biomphalaria glabrata (78 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (158.02 mM; Need ultrasonic)
• Molecular Weight: 632.800 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 632.392 Da
• Monoisotopic Mass: 632.392 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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