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trisorbicillinone a

  • Formula: C42H48O13

  • Molecular weight: 760.80

  • Smiles: CC=CC=CC(=C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C=CC)C(=O)C3=C(C4(C5C(=C(C=CC=CC)O)C(=C(C(=O)C5(OC4(C(C3=O)(C)O)O)C)C)O)C)O)O

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trisorbicillinone a

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

  • Mycotoxin name: trisorbicillinone a

  • First synonym: None

  • Synonyms: Trisorbicillinone A,CHEBI:208471,(4R,4aS,5aR,9Z,9aS,9bS)-1,4,4a,8-tetrahydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-[(1R,2S,3S,4S,6R,7Z)-6-hydroxy-7-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,6-dimethyl-5,8-dioxo-3-[(E)-prop-1-enyl]bicyclo[2.2.2]octane-2-carbonyl]-4,5a,7,9b-tetramethyl-9aH-dibenzouran-3,6-dione

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Structure

  • Smiles: CC=CC=CC(=C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C=CC)C(=O)C3=C(C4(C5C(=C(C=CC=CC)O)C(=C(C(=O)C5(OC4(C(C3=O)(C)O)O)C)C)O)C)O)O

  • Isomeric smiles: C/C=C/C=C/C(=C/1\[C@H]2[C@H]([C@@H]([C@@](C1=O)(C(=O)[C@]2(C)O)C)/C=C/C)C(=O)C3=C([C@@]4([C@@H]5/C(=C(\C=C\C=C\C)/O)/C(=C(C(=O)[C@@]5(O[C@@]4([C@](C3=O)(C)O)O)C)C)O)C)O)/O

  • Inchi: InChI=1S/C42H48O13/c1-10-13-15-18-22(43)25-28-24(21(17-12-3)37(5,33(25)48)36(51)39(28,7)52)30(46)27-34(49)38(6)31-26(23(44)19-16-14-11-2)29(45)20(4)32(47)40(31,8)55-42(38,54)41(9,53)35(27)50/h10-19,21,24,28,31,43-45,49,52-54H,1-9H3/b13-10+,14-11+,17-12+,18-15+,19-16+,25-22-,26-23+/t21-,24-,28+,31-,37-,38-,39+,40+,41+,42-/m0/s1

  • Inchikey: ZDPBPJNPNRXLNE-LJQQSWLOSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C42H48O13

  • Molecular weight: 760.80

  • Monoisotopic mass: 760.30949158

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