Obtusin - Moligand™,≥98% , CAS No.70588-05-5

CAS: 70588-05-5 Cat. No.: O649260 Formula: C₁₈H₁₆O₇ Molecular Weight: 344.32

GRADE & PURITY Moligand™, ≥98%

Synonyms

1,7-Dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dioneObtusin | 9,10-Anthracenedione, 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl- | CHEBI:80881 | Q-100954 | MS-25273 | 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione | HY-N6057 | Q27151381

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Obtusin, isolated from Cassia obtusifolia Linn seed, is a highly selective and competitive human monoamine oxidase-A (hMAO-A) inhibitor with an IC 50 of 11.12 μM and a K i of 6.15 μM. Obtusin plays a preventive role in neurodegenerative diseases, especially anxiety and depression

Form:Solid

IC50& Target:IC50: 11.12 μM (hMAO-A), Ki: 6.15 (hMAO-A)

Specifications

Synonyms

1,7-Dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dioneObtusin | 9,10-Anthracenedione, 1,7-dihydroxy-2,3,8-trimethoxy-6-methyl- | CHEBI:80881 | Q-100954 | MS-25273 | 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione | HY-N6057 | Q27151381

Specifications & Purity

Moligand™,≥98%

Biochemical and Physiological Mechanisms

Obtusin, isolated from Cassia obtusifolia Linn seed, is a highly selective and competitive human monoamine oxidase-A (hMAO-A) inhibitor with an IC 50 of 11.12 μM and a K i of 6.15 μM. Obtusin plays a preventive role in neurodegenerative diseases, especial

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™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528770119
• Canonical Smiles: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O
• IUPAC Name: 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione
• InChIKey: CFLNHFUPWNRWJA-UHFFFAOYSA-N
• INCHI: 1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3
• Isomeric SMILES: CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O
• Alternate CAS: 70588-05-5
• Molecular Weight: 344.32

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 Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hydroxyanthraquinone - Aryl ketone - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Vinylogous acid - Ketone - Ether - 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: Anthraquinone 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

Associated Targets(Human)

EPHX2 Tchem Epoxide hydratase (3844 Activities)

Discover Target: EPHX2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 5 mg/mL (14.52 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: light sensitive
• Melt Point(°C): 244.5-246.0°C
• Molecular Weight: 344.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 344.09 Da
• Monoisotopic Mass: 344.09 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 536.000
• 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