ergocornine
AlkaPlorer ID: AK028088
Synonym: '', 'MLS000069342', 'Ergocornine', 'Ergocorninine', 'MLS001076288', 'SMR000058938', "12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione"
IUPAC Name: (6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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@](N=C(O)[C@H]3C=C4C5=C6C(=CNC6=CC=C5)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChI: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1
InChIKey: UJYGDMFEEDNVBF-KMKPOGODSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps purpurea | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 561.6830000000002
TPSA？: 121.7
MolLogP？: 2.8805000000000014
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|