buddlenoid A

Base Information

• Chemical Name: buddlenoid A
• CAS No.: 142750-32-1
• Molecular Formula: C30H26 O13
• DSSTox Substance ID: DTXSID901317908
• Nikkaji Number: J667.917J
• Wikidata: Q105021419
• Metabolomics Workbench ID: 134792
• ChEMBL ID: CHEMBL449937
• Mol file: 142750-32-1.mol

Synonyms:buddlenoid A;142750-32-1;[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate;4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-;CHEMBL449937;CHEBI:191758;DTXSID901317908;AKOS040761435

Chemical Property of buddlenoid A

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 594.13734088
• Heavy Atom Count: 43
• Complexity: 1040

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O