Okicenone , CAS No.137018-54-3

CAS: 137018-54-3 Cat. No.: O668064 分子式: C₁₅H₁₄O₄ 分子量: 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

仕様

同義語

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

保管条件

Room temperature

アクションタイプ

INHIBITOR

製品の性質

ALogP

2.4

名前と識別子

カノニカル・スマイル

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

異性体SMILES

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

PubChem CID

132015

分子量

258.269

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Anthracenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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