Okicenone , CAS No.137018-54-3

CAS: 137018-54-3 Cat. No.: O668064 Formule: C₁₅H₁₄O₄ Poids moléculaire: 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

Spécifications

Synonymes

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

Conditions de stockage de stockage

Room temperature

Type d'action

INHIBITOR

Propriétés du produit

ALogP

2.4

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

PubChem CID

132015

Poids moléculaire

258.269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Description: 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

Cibles associées (humaines)

ELAVL1 Tchem ELAV-like protein 1 (2 Activities)

Discover Target: ELAVL1

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PBMC (10003 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 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