Diosbulbin B - 10mM in DMSO , CAS No.20086-06-0

CAS: 20086-06-0 Cat. No.: D422443 Peso molecular: 344.36

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Diosbulbin B exhibits potential hepatotoxicity. Diosbulbin B has potential anti-tumor effects which may be related to influencing the immune system for the first time.

Specifications

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Propiedades del producto

• ALogP: 1.223
• hba_count: 6
• Enlace rotable: 1

Nombres e identificadores

• Sonrisas canónicas: CC12CC(OC13CC(C4C2CC5CC4C(=O)O5)OC3=O)C6=COC=C6
• IUPAC Name: (1S,3R,5S,6R,8R,11R,12S,13S)-3-(furan-3-yl)-5-methyl-2,9,14-trioxapentacyclo[11.2.1.18,11.01,5.06,12]heptadecane-10,15-dione
• InChIKey: QEANLIISUSNNDX-YHPVUIEZSA-N
• INCHI: 1S/C19H20O6/c1-18-6-13(9-2-3-22-8-9)25-19(18)7-14(24-17(19)21)15-11-4-10(5-12(15)18)23-16(11)20/h2-3,8,10-15H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,18-,19+/m0/s1
• Isómeros SMILES: C[C@@]12C[C@@H](O[C@@]13C[C@@H]([C@H]4[C@H]2C[C@@H]5C[C@H]4C(=O)O5)OC3=O)C6=COC=C6
• Peso molecular: 344.36
• Reaxy-Rn: 57145321
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57145321&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Oxepanes Gamma butyrolactones Dicarboxylic acids and derivatives Oxolanes Heteroaromatic compounds Furans Carboxylic acid esters Oxacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Caprolactone - Oxepane - Dicarboxylic acid or derivatives - Gamma butyrolactone - Heteroaromatic compound - Furan - Oxolane - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two 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

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 27
• DMSO (mM) Solubilidad máxima: 78.406660500612
• Peso molecular: 344.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 344.126 Da
• Monoisotopic Mass: 344.126 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 662.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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