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alpha-Ergocryptinine

  • Formula: C32H41N5O5

  • Molecular weight: 575.70

  • Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Type: Ergot alkaloid

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alpha-Ergocryptinine

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

  • Mycotoxin name: alpha-Ergocryptinine

  • First synonym: None

  • Synonyms: Ergocryptinine,511-10-4,alpha-ergocryptinine,Isoergokryptine,Ergokryptinine,UNII-919K69S85N,EINECS 208-122-8,919K69S85N,.ALPHA.-ERGOCRYPTININE,.ALPHA.-ERGOKRYPTININE,DTXSID00891859,.ALPHA.-ERGOCRYPTININE [MI],(8alpha)-12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione,(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide,alpha-ergokryptinine,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'.alpha.,8.alpha.)-,Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'alpha,8alpha)-,(4S,7R)-N-((1S,2S,4R,7S)-2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo(7.3.0.0,)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.0,.0,)hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate,(4S,7R)-N-[(1S,2S,4R,7S)-2-Hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0,]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate,SCHEMBL11034170,CHEBI:198098,DTXCID201031280,1ST40247,NS00080398,Q27271391,alpha-Ergocryptinine (contains up to 10per cent Ethyl Acetate),(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide

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Structure

  • Smiles: CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Isomeric smiles: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

  • Inchi: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1

  • Inchikey: YDOTUXAWKBPQJW-JJANYQHSSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C32H41N5O5

  • Molecular weight: 575.70

  • Monoisotopic mass: 575.31076943

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