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

CAS: 1415-73-2 Cat. No.: A107326 Peso molecular: 418.39 Beilstein Registry Number: 6077558 Número EC: 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

Sinónimos

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

Especificaciones y pureza

analytical standard, ≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Analytical standard

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros 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 Alemania: 3
• RTECS: LZ6520000
• Peso molecular: 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
    • Clase Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 148-149°C
• Peso molecular: 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

Referencias

1. Xiaozhang Ying, Congcong Yu, Wentao Yang, Lin Ye, Rongtai Sun, Tianyuan Gu, Shunwu Fan, Shasha Yao.  (2023)  The transformation of multifunctional bio-patch to hydrogel on skin wounds for efficient scarless wound healing.  Materials Today Bio,      [PMID:38188643] [10.1016/j.mtbio.2023.100901]

2. Zhi-feng Cai, Chen-hua Deng, Jiao Wang, Yao Zuo, Jing-long Wu, Xiao-peng Wang, Tian-zhi Lv, Yuan-yuan Wang, Deng-yun Feng, Jie Zhao, Cai-feng Zhang, Ji-ming Zhang.  (2021)  Sensitive and selective determination of aloin with highly stable histidine-capped silver nanoclusters based on the inner filter effect.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2021.127224]

3. Shen Zhang, Meiqi Bai, Jing Qian, Yuyu Guo.  (2021)  Water-soluble luminescent gold nanoclusters reduced and protected by histidine for sensing of barbaloin and temperature.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2021.106564]

4. Qinrun Lai, Hong Wang, Xinbo Guo, Arshad Mehmood Abbasi, Taixia Wang, Tong Li, Xiong Fu, Jingyuan Li, Rui Hai Liu.  (2016)  Comparison of phytochemical profiles, antioxidant and cellular antioxidant activities of seven cultivars of Aloe.  INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY,  51  (6): (1489-1494).  [PMID:] [10.1111/ijfs.13093]

5. Xin-Yu Xiao, Qian-Wei Luo, Wang-Shu Li, Ze-Kun Chen, Zhuo Yang, Ya-Xuan Zhu, Mu-Rong Lei, Fang-Fang Zhuo, Ming Yu, Tian-Tian Wei, Hong-Wei Jin, Zhong-Yao Li, Zhi-Yuan Lu, Zhu-Qing Zhang, Hua Wang, Yong-Cheng Wang, Qing Xia, Wei Yu, Bo Han, Peng-Fei Tu, Ke-Wu Zeng.  (2025)  Nanoparticles Induce Protein Corona Conformational Change to Reshape Intracellular Interactome for Microglial Polarization.  ACS Nano,      [PMID:40913578] [10.1021/acsnano.5c12630]