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

CAS: 1415-73-2 Cat. No.: A107326 Summenformel: C₂₁H₂₂O₉ Molekulargewicht: 418.39 Beilstein Registry Number: 6077558 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

analytical standard, ≥97%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Analytischer Standard

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528775119

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere 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 Deutschland

3

RTECS

LZ6520000

Molekulargewicht

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
    • Klasse Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 148-149°C
• Molekulargewicht: 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