Ergorine
AlkaPlorer ID: AK028523
Synonym: None
IUPAC Name: (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propyl-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: CCC[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/c1-4-7-21-26(36)33-11-6-10-23(33)29(38)34(21)27(37)28(2,39-29)31-25(35)17-12-19-18-8-5-9-20-24(18)16(14-30-20)13-22(19)32(3)15-17/h5,8-9,12,14,17,21-23,30,38H,4,6-7,10-11,13,15H2,1-3H3,(H,31,35)/t17-,21+,22-,23+,28-,29+/m1/s1
InChIKey: YPQYZULIFGNFIZ-ZDRNFBCMSA-N
Reference
Directed Biosynthesis of Unnatural Ergot Peptide Alkaloids
PubChem CID: 139583421
LOTUS: LTS0235717
{NPAtlas: NPA001183
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps purpurea | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 533.6290000000002
TPSA？: 121.7
MolLogP？: 2.3885000000000005
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|