Ergobine
AlkaPlorer ID: AK017175
Synonym: None
IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-7-ethyl-2-hydroxy-4-methyl-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
Structure
SMILES: CC[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/C28H33N5O5/c1-4-20-25(35)32-10-6-9-22(32)28(37)33(20)26(36)27(2,38-28)30-24(34)16-11-18-17-7-5-8-19-23(17)15(13-29-19)12-21(18)31(3)14-16/h5,7-8,11,13,16,20-22,29,37H,4,6,9-10,12,14H2,1-3H3,(H,30,34)/t16-,20+,21-,22+,27-,28+/m1/s1
InChIKey: SHJKXOIYNMWYOB-GNTOWZTESA-N
Reference
Identification of Ergobine, a New Natural Peptide Ergot Alkaloid
PubChem CID: 139583222
LOTUS: LTS0272442
{NPAtlas: NPA000506
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps purpurea | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 519.6020000000003
TPSA？: 121.7
MolLogP？: 1.9984
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|