Logo Anses
Logo Interreg

Beta-Ergoptine

  • Formula: C31H39N5O5

  • Molecular weight: 561.70

  • Smiles: CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Type: Fescue alkaloid (ergoxine group)

Download

Beta-Ergoptine

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

Names

  • Mycotoxin name: Beta-Ergoptine

  • First synonym: None

  • Synonyms: Ergoptin,beta-Ergoptine,29475-05-6,alpha-Ergoptine,(6aR,9R)-N-[(1S,2S,4R,7R)-4-ethyl-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-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,Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(2-methylpropyl)-, (5'-alpha)-

Identifiers / External links

Structure

  • Smiles: CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Isomeric smiles: CC[C@@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Inchi: InChI=1S/C31H39N5O5/c1-5-30(29(39)36-24(12-17(2)3)28(38)35-11-7-10-25(35)31(36,40)41-30)33-27(37)19-13-21-20-8-6-9-22-26(20)18(15-32-22)14-23(21)34(4)16-19/h6,8-9,13,15,17,19,23-25,32,40H,5,7,10-12,14,16H2,1-4H3,(H,33,37)/t19-,23-,24-,25+,30-,31+/m1/s1

  • Inchikey: JFRCRHHCXKEHBW-YKAZNSBZSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C31H39N5O5

  • Molecular weight: 561.70

  • Monoisotopic mass: 561.29511936

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference

Select an endpoint:

Endpoint Tool Value Unit Comments Reference

Fungi