Anthrarufin - ≥85% , CAS No.117-12-4

CAS: 117-12-4 Cat. No.: A124340 Molecular Weight: 240.21 Beilstein Registry Number: 1881718 EC Number: 204-175-6

GRADE & PURITY ≥85%

Synonyms

NCI60_041483 | Anthrarufin | 1,5-Dihydroxy-9,10-anthraquinone | Epitope ID:116190 | InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16 | 9, 1,5-dihydroxy- | CCRIS 3150 | 1,5-Dihydroxyanthra-9,10-quinone # | 9,10-dihydroxy-1,5-a

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

NCI60_041483 | Anthrarufin | 1, 5-Dihydroxy-9, 10-anthraquinone | Epitope ID:116190 | InChI=1/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6, 15-16 | 9, 1, 5-dihydroxy- | CCRIS 3150 | 1, 5-Dihydroxyanthra-9, 10-quinone # | 9, 10-dihydroxy-1, 5-a

Specifications & Purity

≥85%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥85%

Names and Identifiers

• Pubchem Sid: 504751647
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751647
• Canonical Smiles: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
• IUPAC Name: 1,5-dihydroxyanthracene-9,10-dione
• InChIKey: JPICKYUTICNNNJ-UHFFFAOYSA-N
• INCHI: 1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
• Isomeric SMILES: C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
• RTECS: CB6630000
• Molecular Weight: 240.21
• Beilstein: 1881718
• Reaxy-Rn: 1881718
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1881718&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Aryl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthraquinone - 9,10-anthraquinone - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• External Descriptors: dihydroxyanthraquinone

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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DLD-1 (17511 Activities)

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DMS-273 (14108 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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Raji (5516 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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XF498 (12972 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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EKVX (44102 Activities)

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A-431 (6446 Activities)

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NCI-H322M (45589 Activities)

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HCC 2998 (41480 Activities)

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HCT-116 (91556 Activities)

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HOP-92 (41141 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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IGROV-1 (47897 Activities)

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LOX IMVI (44321 Activities)

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HOP-62 (47048 Activities)

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LXFL 529 (14112 Activities)

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M19-MEL (15326 Activities)

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SNB-75 (44215 Activities)

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NCI-H226 (44470 Activities)

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NCI-H23 (49055 Activities)

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Associated Targets(non-human)

Ttr Transthyretin (14 Activities)

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Plasmodium falciparum (966862 Activities)

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Trichoplusia ni (986 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Soluble in Alcohol,Ether,Benzene
• Melt Point(°C): 279 °C
• Molecular Weight: 240.210 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 240.042 Da
• Monoisotopic Mass: 240.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

References

1. Dong Lu, Ke Lu, Hong-Tao Wen, Zhan Wei, Alberto Bianco, Gui-Gen Wang, Hua-Yu Zhang.  (2023)  Synthesis of Visible Light Excitable Carbon Dot Phosphor-Al2O3 Hybrids for Anti-Counterfeiting and Information Encryption.  Small,  19  (31): (2207046).  [PMID:36960674] [10.1002/smll.202207046]

2. Yuanyuan Song, Ziqi Wang, Yijing Long, Yang Mao, Feng Jiang, Yuanyuan Lu.  (2022)  2-Alkyl-anthraquinones inhibit Candida albicans biofilm via inhibiting the formation of matrix and hyphae.  RESEARCH IN MICROBIOLOGY,      [PMID:35550403] [10.1016/j.resmic.2022.103955]