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Janthitrem e

  • Formula: C37H49NO6

  • Molecular weight: 603.80

  • Smiles: CC1(C=C2C(C(C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC8C7=CC(C(O8)C(C)(C)O)O)C)O)C)O)C(O1)(C)C)C

  • Type: Janthitrems

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Janthitrem e

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

Names

  • Mycotoxin name: Janthitrem e

  • First synonym: Janthitrem e

  • Synonyms: Janthitrem E,90986-50-8,DTXSID60238342,CHEBI:176203,4bH-1-Benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol, 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-hexadecahydro-2-(1-hydroxy-1-methylethyl)-10,10,12,12,15b,15c-hexamethyl-, (2S,3R,4bS,6aS,9S,9aR,15bS,15cR,17aS)-

Identifiers / External links

  • CAS: 90986-50-8

  • PubChem CID: 185061

  • DSS TOX CID: DTXCID80160833

  • ChemSpiderID: 160884

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:176203

  • CompTox Chemicals Dashboard (DTXSID): DTXSID60238342

Structure

  • Smiles: CC1(C=C2C(C(C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC8C7=CC(C(O8)C(C)(C)O)O)C)O)C)O)C(O1)(C)C)C

  • Isomeric smiles: C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC7=C(C=C6N5)C8=CC(OC([C@H]8[C@@H]7O)(C)C)(C)C)C)O

  • Inchi: InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28+,29+,31-,35+,36+,37+/m0/s1

  • Inchikey: TVRIMSLYKUNOPS-KYCQQYQOSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C37H49NO6

  • Molecular weight: 603.80

  • Monoisotopic mass: 603.35598828

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