Swertianin - Moligand™,≥98% , CAS No.20882-75-1

CAS: 20882-75-1 Cat. No.: S709560 Molecular Weight: 274.23 PubChem CID: 5281661

GRADE & PURITY Moligand™, ≥98%

Synonyms

1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one | 6-Methoxy-1,2,8-trihydroxyxanthen-9-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 2, 8-Trihydroxy-6-methoxy-9H-xanthen-9-one | 6-Methoxy-1, 2, 8-trihydroxyxanthen-9-one

Specifications & Purity

Moligand™, ≥98%

Storage

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

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
• IUPAC Name: 1,2,8-trihydroxy-6-methoxyxanthen-9-one
• InChIKey: BDBVOZGRVBXANN-UHFFFAOYSA-N
• INCHI: 1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3
• Isomeric SMILES: COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)O)O
• PubChem CID: 5281661
• Molecular Weight: 274.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Chromones Anisoles Pyranones and derivatives Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Heteroaromatic compounds Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Xanthone - Chromone - Anisole - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous acid - Polyol - Ether - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• External Descriptors: xanthenes

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)

MGAM Tclin Maltase-glucoamylase (654 Activities)

Discover Target: MGAM

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

U-251 (51189 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 274.220 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 274.048 Da
• Monoisotopic Mass: 274.048 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 386.000
• 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