Melilotoside - ≥98% , CAS No.618-67-7

CAS: 618-67-7 Cat. No.: M463862 Molecular Weight: 326.30 EC Number: 804-205-3

GRADE & PURITY ≥98%

Synonyms

MEGxp0_001978 | (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid | M87W7715UB | (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate | BRD-K97478437-001-01-8 | HY-N11173A | TRANS-O-HYDROXYCINNAMIC ACID GLUCOSIDE | AKOS030530370 | BDBM50476

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from plant source.}

Specifications

Synonyms

MEGxp0_001978 | (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid | M87W7715UB | (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoate | BRD-K97478437-001-01-8 | HY-N11173A | TRANS-O-HYDROXYCINNAMIC ACID GLUCOSIDE | AKOS030530370 | BDBM50476

Specifications & Purity

≥98%

Storage

Protected from light, 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

≥98%

Names and Identifiers

• Pubchem Sid: 504763312
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763312
• Canonical Smiles: C1=CC=C(C(=C1)C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
• IUPAC Name: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
• InChIKey: GVRIYIMNJGULCZ-ZMKUSUEASA-N
• INCHI: 1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-5+/t10-,12-,13+,14-,15-/m1/s1
• Isomeric SMILES: C1=CC=C(C(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• Molecular Weight: 326.30
• Reaxy-Rn: 31503291
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31503291&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 Phenolic glycosides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: Phenolic glycosides
• Alternative Parents: Cinnamic acids Coumaric acids Hexoses O-glycosyl compounds Styrenes Phenol ethers Phenoxy compounds Oxanes Secondary alcohols Oxacyclic compounds Polyols Monocarboxylic acids and derivatives Acetals Carboxylic acids Organic oxides Hydrocarbon derivatives Primary alcohols Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenolic glycoside - Cinnamic acid - Cinnamic acid or derivatives - Coumaric acid - Coumaric acid or derivatives - Hexose monosaccharide - O-glycosyl compound - Styrene - Phenol ether - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Oxane - Monosaccharide - Secondary alcohol - Polyol - Carboxylic acid derivative - Carboxylic acid - Acetal - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
• External Descriptors: Monolignols

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)

DU-145 (51482 Activities)

Explore this target

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

HT-29 (80576 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Associated Targets(non-human)

Entamoeba histolytica (2676 Activities)

Explore this target

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

B16 (5829 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water and ethanol, slightly soluble in acetone and ethyl acetate
• Sensitivity: Light Sensitive
• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 326.300 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 326.1 Da
• Monoisotopic Mass: 326.1 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 426.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1