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Circumdatin A

  • Formula: C21H19N3O5

  • Molecular weight: 393.40

  • Smiles: COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=CO4)OC)C5CCCN5C2=O

  • Type: Benzodiazepine alkaloid

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Circumdatin A

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

Names

  • Mycotoxin name: Circumdatin A

  • First synonym: None

  • Synonyms: Circumdatin A,223130-52-7,Asperloxine A,(16aS)-14,15,16,16a-tetrahydro-4,10-dimethoxy-6H,12H-oxepino[2',3':4,5]pyrimido[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine-6,12-dione,(2S)-10,18-Dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione,CHEBI:208140,DTXSID901017582,10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione

Identifiers / External links

Structure

  • Smiles: COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=CO4)OC)C5CCCN5C2=O

  • Isomeric smiles: COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=CO4)OC)[C@@H]5CCCN5C2=O

  • Inchi: InChI=1S/C21H19N3O5/c1-27-12-5-6-16-14(10-12)20(25)23-8-3-4-17(23)18-22-19-15(21(26)24(16)18)11-13(28-2)7-9-29-19/h5-7,9-11,17H,3-4,8H2,1-2H3/t17-/m0/s1

  • Inchikey: YWIHZIZWXOCIAO-KRWDZBQOSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H19N3O5

  • Molecular weight: 393.40

  • Monoisotopic mass: 393.13247072

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