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Dicerandrol b

  • Formula: C36H36O15

  • Molecular weight: 708.70

  • Smiles: CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)OC2(C1OC(=O)C)CO)O

  • Type: Xanthone

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Dicerandrol b

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: Dicerandrol b

  • First synonym: Dicerandrol b

  • Synonyms: Dicerandrol B,CHEBI:65765,(5R,5'R,6R,6'R,10aR,10a'R)-10a-[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-10a'-(hydroxymethyl)-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene-5,5'-diyl diacetate,CHEMBL498888,Q27134252

Identifiers / External links

Structure

  • Smiles: CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)OC2(C1OC(=O)C)CO)O

  • Isomeric smiles: C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@@H]([C@@H](CC(=O)C6=C5O)C)OC(=O)C)COC(=O)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O

  • Inchi: InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,43-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1

  • Inchikey: ZPEWXLLVRGMQRM-NKSNWBLISA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C36H36O15

  • Molecular weight: 708.70

  • Monoisotopic mass: 708.20542044

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