Hellebrigenin-3-O-β-glucoside - ≥95%(LC/MS-ELSD) , CAS No.72947-90-1

CAS: 72947-90-1 Cat. No.: H463878 Molecular Weight: 578.65 PubChem CID: 3055779

GRADE & PURITY ≥95%(LC/MS-ELSD)

Synonyms

3-(Hexopyranosyloxy)-5,14-dihydroxy-19-oxobufa-20,22-dienolide | AKOS040738771 | BRN 0073262 | Hellebrigenin-3-O-?-glucoside | NCGC00347381-02!(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Synonyms

3-(Hexopyranosyloxy)-5, 14-dihydroxy-19-oxobufa-20, 22-dienolide | AKOS040738771 | BRN 0073262 | Hellebrigenin-3-O-?-glucoside | NCGC00347381-02!(3S, 5S, 8R, 9S, 10S, 13R, 14S, 17R)-5, 14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy

Specifications & Purity

≥95%(LC/MS-ELSD)

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.

Purity

≥95%(LC/MS-ELSD)

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1(CCC2C4=COC(=O)C=C4)O)CCC5(C3(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C=O)O
• IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• InChIKey: AXUYMUBJXHVZEL-DBOUUHTQSA-N
• INCHI: 1S/C30H42O11/c1-27-8-5-19-20(30(27,38)11-7-18(27)16-2-3-22(33)39-14-16)6-10-29(37)12-17(4-9-28(19,29)15-32)40-26-25(36)24(35)23(34)21(13-31)41-26/h2-3,14-15,17-21,23-26,31,34-38H,4-13H2,1H3/t17-,18+,19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30-/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O)O
• PubChem CID: 3055779
• Molecular Weight: 578.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Steroidal glycosides 19-oxosteroids 14-hydroxysteroids Hexoses O-glycosyl compounds Pyranones and derivatives Oxanes Tertiary alcohols Heteroaromatic compounds Secondary alcohols Cyclic alcohols and derivatives Lactones Oxacyclic compounds Polyols Acetals Primary alcohols Aldehydes Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Steroidal glycoside - 19-oxosteroid - 14-hydroxysteroid - 5-hydroxysteroid - Hydroxysteroid - Oxosteroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Pyranone - Monosaccharide - Oxane - Pyran - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Secondary alcohol - Lactone - Polyol - Oxacycle - Organoheterocyclic compound - Acetal - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - Primary alcohol - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• 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

Associated Targets(Human)

A-375 (9258 Activities)

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

HepG2 (196354 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: 1mg/mL
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 578.600 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 578.273 Da
• Monoisotopic Mass: 578.273 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1120.000
• 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