Okicenone , CAS No.137018-54-3

CAS: 137018-54-3 Cat. No.: O668064 Fórmula: C₁₅H₁₄O₄ Peso molecular: 258.269 PubChem CID: 132015

Synonyms

Okicenone|4,6,9-Trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one|3,4-Dihydro-4,6,9-trihydroxy-8-methyl-1(2H)-anthracenone|1(2H)-Anthracenone, 3,4-dihydro-4,6,9-trihydroxy-8-methyl-|4,6,9-Trihydroxy-8-methyl-3,4-dihydroanthracen-1(2H)-one

Storage

Room temperature

Especificaciones

Sinónimos

Okicenone | 4,6,9-Trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one | 3,4-Dihydro-4,6,9-trihydroxy-8-methyl-1(2H)-anthracenone | 1(2H)-Anthracenone, 3,4-dihydro-4,6,9-trihydroxy-8-methyl- | 4,6,9-Trihydroxy-8-methyl-3,4-dihydroanthracen-1(2H)-one

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Propiedades del producto

ALogP

2.4

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=CC2=CC3=C(C(=O)CCC3O)C(=C12)O)O

IUPAC Name

4,6,9-trihydroxy-8-methyl-3,4-dihydro-2H-anthracen-1-one

InChIKey

LIETVYHJBSLSSW-UHFFFAOYSA-N

INCHI

1S/C15H14O4/c1-7-4-9(16)5-8-6-10-11(17)2-3-12(18)14(10)15(19)13(7)8/h4-6,11,16-17,19H,2-3H2,1H3

Isómeros SMILES

CC1=CC(=CC2=CC3=C(C(=O)CCC3O)C(=C12)O)O

PubChem CID

132015

Peso molecular

258.269

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: Naphthols and derivatives Tetralins Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary alcohols Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene - 2-naphthol - 1-naphthol - Tetralin - Aryl alkyl ketone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Secondary alcohol - Ketone - Polyol - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic homopolycyclic 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: Not available

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 (humanos)

ELAVL1 Tchem ELAV-like protein 1 (2 Activities)

Discover Target: ELAVL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PBMC (10003 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

• Peso molecular: 258.269 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 258.089 Da
• Monoisotopic Mass: 258.089 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1