Prim-o-glucosylcimifugin - 10mM in DMSO , CAS No.80681-45-4

CAS: 80681-45-4 Cat. No.: P426091 Molecular Weight: 468.46

GRADE & PURITY 10mM in DMSO

Synonyms

s9029 | 5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)- | Cimifugin beta-D-glucopyranoside | AS-76831 | SMR001397054 | MFCD09037394 | CHEBI:187279 | [(2S)-2-(2-Hydroxypropan-2-yl

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

s9029 | 5H-Furo[3, 2-g][1]benzopyran-5-one, 7-[(b-D-glucopyranosyloxy)methyl]-2, 3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)- | Cimifugin beta-D-glucopyranoside | AS-76831 | SMR001397054 | MFCD09037394 | CHEBI:187279 | [(2S)-2-(2-Hydroxypropan-2-yl

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O
• IUPAC Name: (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one
• InChIKey: XIUVHOSBSDYXRG-UVTAEQIVSA-N
• INCHI: 1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
• Isomeric SMILES: CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• Molecular Weight: 468.46
• Reaxy-Rn: 62158776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=62158776&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Chromones
          • Level6 Furanochromones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Chromones
• Direct Parent: Furanochromones
• Alternative Parents: O-glycosyl compounds Coumarans Anisoles Pyranones and derivatives Alkyl aryl ethers Oxanes Monosaccharides Vinylogous esters Tertiary alcohols Heteroaromatic compounds Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Organic oxides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Furanochromone - Glycosyl compound - O-glycosyl compound - Coumaran - Anisole - Alkyl aryl ether - Pyranone - Monosaccharide - Benzenoid - Oxane - Pyran - Heteroaromatic compound - Vinylogous ester - Tertiary alcohol - Secondary alcohol - Oxacycle - Acetal - Ether - Polyol - Organic oxygen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.
• 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)

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 736.9°C
• Melt Point(°C): 132-133°C
• Molecular Weight: 468.400 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 468.163 Da
• Monoisotopic Mass: 468.163 Da
• Topological Polar Surface Area: 164.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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