Aloin - analytical standard, ≥97% , CAS No.1415-73-2

CAS: 1415-73-2 Cat. No.: A107326 Formule: C₂₁H₂₂O₉ Poids moléculaire: 418.39 Beilstein Registry Number: 6077558 Numéro CE: 215-808-0

GRADE & PURITY Analytical standard, ≥97%

Synonyms

ALOIN A [MI] | CROPROPAMIDE [MART.] | NSC 227189 | s2375 | AKOS022168218 | Barbaloin A | BRN 1745755 | DTXCID8025967 | EINECS 215-808-0 | FT-0772660 | HY-N0123 | NCGC00183867-02 | 1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracen

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

ALOIN A [MI] | CROPROPAMIDE [MART.] | NSC 227189 | s2375 | AKOS022168218 | Barbaloin A | BRN 1745755 | DTXCID8025967 | EINECS 215-808-0 | FT-0772660 | HY-N0123 | NCGC00183867-02 | 1,8-Dihydroxy-10-(beta-D-glucopyranosyl)-3-(hydroxymethyl)-9(10H)-anthracen

Spécifications et pureté

analytical standard, ≥97%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Étalon d'analyse

Pureté

≥97%

Noms et identifiants

Pubchem Sid

528775119

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775119

Sourires canoniques

C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO

IUPAC Name

(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one

InChIKey

AFHJQYHRLPMKHU-OSYMLPPYSA-N

INCHI

1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1

Isomères SMILES

C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO

WGK Allemagne

3

RTECS

LZ6520000

Poids moléculaire

418.39

Beilstein

6077558

Reaxy-Rn

25113924

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25113924&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenes
• Alternative Parents: Hexoses C-glycosyl compounds Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Oxanes Vinylogous acids Secondary alcohols Polyols Oxacyclic compounds Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Anthracene - Hexose monosaccharide - C-glycosyl compound - Glycosyl compound - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monosaccharide - Oxane - Vinylogous acid - Ketone - Secondary alcohol - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic alcohol - Organooxygen compound - Primary alcohol - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
• External Descriptors: Anthrone type

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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 148-149°C
• Poids moléculaire: 418.400 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 418.126 Da
• Monoisotopic Mass: 418.126 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 630.000
• 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