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Asperlicin

  • Formula: C31H29N5O4

  • Molecular weight: 535.60

  • Smiles: CC(C)CC1C(=O)N2C(N1)C(C3=CC=CC=C32)(CC4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O

  • Type: Benzodiazepine alkaloid

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Asperlicin

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

Names

  • Mycotoxin name: Asperlicin

  • First synonym: None

  • Synonyms: asperlicin,93413-04-8,U0MJE9LRXV,UNII-U0MJE9LRXV,(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione,ASPERLICIN [MI],CHEMBL283117,(S-(2alpha,9beta,9(R*),9alpha,beta))-6,7-Dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione,Quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, 6,7-dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)-, (2S-(2alpha,9beta,9(R*),9abeta))-,(7S)-6,7-DIHYDRO-7-(((2S,9S,9AS)-2,3,9,9A-TETRAHYDRO-9-HYDROXY-2-(2-METHYLPROPYL)-3-OXO-1H-IMIDAZO(1,2-A)INDOL-9-YL)METHYL)QUINAZOLINO(3,2-A)(1,4)BENZODIAZEPINE-5,13-DIONE,(7S)-6,7-Dihydro-7-[[(2S,9S,9aS)-2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo[1,2-a]indol-9-yl]methyl]quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione,(7S)-7-(((2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo(1,2-a)indol-4-yl)methyl)-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione,(7S)-7-(((2S,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo(1,2-a)indol-4-yl)methyl)-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione,(7S)-7-[[(2S,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione,(-)-ASPERLICIN,SCHEMBL1004269,DTXSID20918456,GLXC-03821,BDBM50019777,Q4807912,7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione,7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione (Asperlicin),7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione(asperlicin)

Identifiers / External links

Structure

  • Smiles: CC(C)CC1C(=O)N2C(N1)C(C3=CC=CC=C32)(CC4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O

  • Isomeric smiles: CC(C)C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O

  • Inchi: InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1

  • Inchikey: MGMRIOLWEROPJY-FPACPZPDSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C31H29N5O4

  • Molecular weight: 535.60

  • Monoisotopic mass: 535.22195442

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