Napyradiomycin A1 , CAS No.103106-24-7

CAS: 103106-24-7 Cat. No.: N1303203 PubChem CID: 6438953

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Nombres e identificadores

Sonrisas canónicas

CC(=CCCC(=CCC12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)C1(CC(C(O2)(C)C)Cl)Cl)C)C

IUPAC Name

(3R,4aR,10aS)-3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

InChIKey

BCPWMPCOEAOEDD-NQSCOFRMSA-N

INCHI

1S/C25H30Cl2O5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19-,24+,25+/m1/s1

Isómeros SMILES

CC(=CCC/C(=C/C[C@]12C(=O)C3=C(C(=CC(=C3)O)O)C(=O)[C@]1(C[C@H](C(O2)(C)C)Cl)Cl)/C)C

CAS alternativo

103106-24-7

PubChem CID

6438953

Términos de entrada MeSH

napyradiomycin A1;napyrodiomycin A;NPD-A1;WS 9558 A;WS9558 A

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Quinone and hydroquinone lipids
        • Level5 Vitamin K compounds
          • Level6 Menaquinones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Vitamin K compounds
• Direct Parent: Menaquinones
• Alternative Parents: Naphthopyranones Naphthoquinones Aromatic monoterpenoids Tetralins Aryl alkyl ketones Quinones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Oxanes Vinylogous acids Alpha-chloroketones Oxacyclic compounds Dialkyl ethers Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Menaquinone - Naphthopyranone - Naphthopyran - Naphthoquinone - Aromatic monoterpenoid - Monoterpenoid - Naphthalene - Tetralin - Aryl alkyl ketone - Aryl ketone - Quinone - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Oxane - Pyran - Benzenoid - Vinylogous acid - Alpha-haloketone - Alpha-chloroketone - Ketone - Dialkyl ether - Ether - Organoheterocyclic compound - Oxacycle - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organochloride - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 481.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 480.147 Da
• Monoisotopic Mass: 480.147 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 830.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1