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

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

COA

Grade & Purity:

≥95%(LC/MS-ELSD)

Cas Number: 72947-90-1
Molecular Weight: 578.65
PubChem CID: 3055779

In stock

Item Number

H463878

Grouped product items
SKU	Size	Availability	Price	Qty
H463878-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$961.90

Basic Description

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 Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Description Natural product derived from plant source.}

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
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

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

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
INCHI	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
InChIKey	AXUYMUBJXHVZEL-DBOUUHTQSA-N
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
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

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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 Å²
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

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