Diosbulbin B - ≥98% , CAS No.20086-06-0

CAS: 20086-06-0 Cat. No.: D418599 Molecular Weight: 344.36

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

• ALogP: 1.223
• hba_count: 6
• Rotatable Bond: 1

Names and Identifiers

• Pubchem Sid: 488196485
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196485
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO: 16 mg/mL (46.46 mM)
• DMSO(mg / mL) Max Solubility: 27
• DMSO(mM) Max Solubility: 78.406660500612
• Molecular Weight: 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