Ergometrine; Maleate salt
AlkaPlorer ID: AK297675
Synonym: Ergonovine maleate, Ergometrine maleate, Cornocentin, Ermetrine, Syntometrine, Many other names
IUPAC Name: N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Structure
SMILES: CC(CO)N=C(O)C1C=C2C3=C4C(=CNC4=CC=C3)CC2N(C)C1
InChI: InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)
InChIKey: WVVSZNPYNCNODU-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Claviceps purpurea | Claviceps | Clavicipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| None | Rivea | Convolvulaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Ipomoea | Convolvulaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Argyreia | Convolvulaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 325.4120000000001
TPSA？: 71.85000000000001
MolLogP？: 2.3749
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 31622.8 | nM | None |
| Homo sapiens | Histone acetyltransferase GCN5 | Potency | 28183.8 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 15848.9 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase MLL | Potency | 31622.8 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 15848.9 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 3981.1 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 6309.6 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 12589.3 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 398.1 | nM | None |
| Homo sapiens | Regulator of G-protein signaling 4 | Potency | 75.2 | nM | None |
| Homo sapiens | Runt-related transcription factor 1/Core-binding factor subunit beta | Potency | 8912.5 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 15848.9 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 10691.0 | nM | None |
| Trypanosoma brucei | 6-phospho-1-fructokinase | Potency | 35481.3 | nM | None |
| Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | Putative uncharacterized protein | Potency | 22387.2 | nM | None |
| None | ADMET | Biotransformation | nan | None | 10.1038/s41586-019-1291-3 |
| None | Unchecked | Potency | 76892.8 | nM | None |
| None | Unchecked | Potency | 126385.6 | nM | None |
| None | Unchecked | Potency | 141807.0 | nM | None |