Demethoxyviridin , CAS No.56660-21-0

CAS: 56660-21-0 Cat. No.: D668041 分子式: C₁₉H₁₄O₅ 分子量: 322.3 PubChem CID: 124337

Synonyms

Demethoxyviridin | (1r,11br)-1-hydroxy-11b-methyl-1,7,8,11b-tetrahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2h)-trione | MEGxm0_000445 | ACon1_002366 | DTXSID10972103 | BDBM50296231 | AKOS040748233 | (1R,18R)-18-hydroxy-1-methyl-13-oxapentacyclo[1

Storage

Room temperature

Specifications

同義語

Demethoxyviridin | (1r,11br)-1-hydroxy-11b-methyl-1,7,8,11b-tetrahydrocyclopenta[7,8]phenanthro[10,1-bc]furan-3,6,9(2h)-trione | MEGxm0_000445 | ACon1_002366 | DTXSID10972103 | BDBM50296231 | AKOS040748233 | (1R,18R)-18-hydroxy-1-methyl-13-oxapentacyclo[1

保管条件

Room temperature

アクションタイプ

INHIBITOR

製品の性質

• ALogP: 1.7

名前と識別子

• カノニカル・スマイル: CC12C(CC(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O
• IUPAC Name: (1R,18R)-18-hydroxy-1-methyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),3,5(9),12(19),14-pentaene-6,11,16-trione
• InChIKey: SWJBYJJNDIXFSA-KUHUBIRLSA-N
• INCHI: 1S/C19H14O5/c1-19-11-4-2-8-9(3-5-12(8)20)15(11)17(23)18-16(19)10(7-24-18)13(21)6-14(19)22/h2,4,7,14,22H,3,5-6H2,1H3/t14-,19+/m1/s1
• 異性体SMILES: C[C@]12[C@@H](CC(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O
• PubChem CID: 124337
• 分子量: 322.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthofurans Indanones Naphthalenes Aryl alkyl ketones Heteroaromatic compounds Furans Secondary alcohols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenanthrene - Naphthofuran - Indanone - Naphthalene - Indane - Aryl alkyl ketone - Aryl ketone - Heteroaromatic compound - Furan - Secondary alcohol - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

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作用メカニズム

化学的性質と物理的性質

• 分子量: 322.300 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 322.084 Da
• Monoisotopic Mass: 322.084 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 642.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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