Logo Anses
Logo Interreg

Ergonine

  • Formula: C30H37N5O5

  • Molecular weight: 547.60

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

Download

Ergonine

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

Names

  • Mycotoxin name: Ergonine

  • First synonym: Ergonine

  • Synonyms: Ergonine,29537-61-9,Ergotaman-3',6',18-trione, 2'-ethyl-12'-hydroxy-5'-(1-methylethyl)-, (5'alpha)-

Identifiers / External links

Structure

  • Smiles: CCC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)C(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)C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C

  • Inchi: InChI=1S/C30H37N5O5/c1-5-29(28(38)35-25(16(2)3)27(37)34-11-7-10-23(34)30(35,39)40-29)32-26(36)18-12-20-19-8-6-9-21-24(19)17(14-31-21)13-22(20)33(4)15-18/h6,8-9,12,14,16,18,22-23,25,31,39H,5,7,10-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,25+,29-,30+/m1/s1

  • Inchikey: XWTYUTWHTOOWSS-LHBBTEICSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C30H37N5O5

  • Molecular weight: 547.60

  • Monoisotopic mass: 547.2794693

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