O-12'-Methylergocornine
AlkaPlorer ID: AK318971
Synonym: None
IUPAC Name: (9S)-N-[(1S,4R)-2-methoxy-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: COC12O[C@](N=C(O)[C@H]3C=C4C5=C6C(=CNC6=CC=C5)CC4N(C)C3)(C(C)C)C(=O)N1C(C(C)C)C(=O)N1CCC[C@H]12
InChI: InChI=1S/C32H41N5O5/c1-17(2)27-29(39)36-12-8-11-25(36)32(41-6)37(27)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,33H,8,11-12,14,16H2,1-6H3,(H,34,38)/t20-,24?,25-,27?,31+,32?/m0/s1
InChIKey: NLMADGWRGZRDLJ-HCAATEEDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps purpurea | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Biancaea sappan | Biancaea | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 575.7100000000002
TPSA？: 110.7
MolLogP？: 3.534600000000002
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|