1,3-Dihydroxyanthraquinone - Moligand™, ≥95% , CAS No.518-83-2

CAS: 518-83-2 Cat. No.: D353395 Molecular Weight: 240.21 Beilstein Registry Number: 1979394}

GRADE & PURITY Moligand™, ≥95%

Synonyms

AKOS015963955 | 1,3-dihydroxy-9,10-anthraquinone | 4-08-00-03259 (Beilstein Handbook Reference) | C14H8O4 | MS-23397 | XANTHOPURPURINE | Xanthopurpin | XANTHYLIUM, 9-(2-(ETHOXYCARBONYL)PHENYL)-3,6-BIS(ETHYLAMINO)-2,7-DIMETHYL- | 9RBB2G1GQB | 1,3-Dihydroxy

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Xanthopurpurin, an anthraquinone glycoside, isolated from the roots of Rubia akane, shows mainly strong inhibition of collagen-induced platelet aggregation.

Specifications

Synonyms

AKOS015963955 | 1, 3-dihydroxy-9, 10-anthraquinone | 4-08-00-03259 (Beilstein Handbook Reference) | C14H8O4 | MS-23397 | XANTHOPURPURINE | Xanthopurpin | XANTHYLIUM, 9-(2-(ETHOXYCARBONYL)PHENYL)-3, 6-BIS(ETHYLAMINO)-2, 7-DIMETHYL- | 9RBB2G1GQB | 1, 3-Dihydroxy

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
• IUPAC Name: 1,3-dihydroxyanthracene-9,10-dione
• InChIKey: WPWWKBNOXTZDQJ-UHFFFAOYSA-N
• INCHI: 1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)O)O
• Molecular Weight: 240.21
• Beilstein: 1979394}
• Reaxy-Rn: 1979394
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1979394&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: Hydroxyanthraquinones
• 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: Hydroxyanthraquinone - 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 hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
• 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)

DU-145 (51482 Activities)

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

MCF7 (126967 Activities)

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MES-SA (905 Activities)

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BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

Associated Targets(non-human)

Brugia malayi (1377 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: n20D1.73 (Predicted)
• Boil Point(°C): ~514.5° C at 760 mmHg (Predicted)
• Melt Point(°C): 181.42° C (Predicted)
• Molecular Weight: 240.210 g/mol
• XLogP3: 3.200
• 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: 378.000
• 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