ergosine
AlkaPlorer ID: AK002881
Synonym: '', 'Ergosinine', 'Ergoclavinine', "(5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman", 'Ergosine', "(5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione"
IUPAC Name: (6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-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)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/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1
InChIKey: NESVMZOPWPCFAU-YTVPIDCWSA-N
Reference
Ergosine, ergosinine, and chanoclavine I from Epichloe typhina
PubChem CID: 10030389
LOTUS: LTS0188905
NPASS: NPC249875
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps purpurea | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 547.6560000000002
TPSA？: 121.7
MolLogP？: 2.634500000000001
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|