Molecule

Ergovaline

AlkaPlorer ID: AK342238

Synonym: None

IUPAC Name: (6aS,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-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

Structure

SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C)(N=C(O)[C@@H]3C=C4C5=C6C(=CNC6=CC=C5)C[C@@H]4N(C)C3)C(=O)N12

InChI: InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21+,22+,24+,28-,29+/m1/s1

InChIKey: BGHDUTQZGWOQIA-JSJUWEALSA-N

Reference

Ergobalansine, a New Ergot-Type Peptide Alkaloid Isolated from Cenchrus echinatus (Sandbur Grass) Infected with Balansia obtecta, and Produced in Liquid Cultures of B. obtecta and Balansia cyperi

PubChem CID: 6451531

LOTUS: LTS0109642

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Epichloe typhina	Epichloe	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Properties Information

Molecule Weight: 533.6290000000002

TPSA？: 121.7

MolLogP？: 2.2444000000000006

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi