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decaffeoyl acteoside - 98%, high purity , CAS No.61548-34-3
Basic Description
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes
Glycosyl compounds
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides Tyrosols and derivatives Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Benzene and substituted derivatives Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Disaccharide - O-glycosyl compound - Tyrosol derivative - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Oxane - Benzenoid - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Acetal - Polyol - Alcohol - Hydrocarbon derivative - Primary alcohol - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
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.
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
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
INCHI
InChI=1S/C20H30O12/c1-8-13(24)15(26)16(27)20(30-8)32-18-14(25)12(7-21)31-19(17(18)28)29-5-4-9-2-3-10(22)11(23)6-9/h2-3,6,8,12-28H,4-5,7H2,1H3/t8-,12+,13-,14+,15+,16+,17+,18-,19+,20-/m0/s1
InChIKey
DORPKYRPJIIARM-GYAWPQPFSA-N
Smiles
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O
Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)O)O
Alternate CAS
61548-34-3
PubChem CID
11754080
MeSH Entry Terms
decaffeoylverbascoside
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
462.400 g/mol
XLogP3
-1.900
Hydrogen Bond Donor Count
8
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
7
Exact Mass
462.174 Da
Monoisotopic Mass
462.174 Da
Topological Polar Surface Area
199.000 Ų
Heavy Atom Count
32
Formal Charge
0
Complexity
581.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
10
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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