Roemerine; (S)-form
AlkaPlorer ID: AK312623
Synonym: None
IUPAC Name: 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene
Structure
SMILES: CN1CCC2=C3C(=C4OCOC4=C2)C2=CC=CC=C2CC31
InChI: InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3
InChIKey: JCTYWRARKVGOBK-UHFFFAOYSA-N
Reference
PubChem CID: 235224
CAS: 548-08-3
LOTUS: LTS0155012
NPASS: NPC306902
COCONUT: CNP0216604.4
data_source: manually
Source
Properties Information
Molecule Weight: 279.339
TPSA？: 21.700000000000003
MolLogP？: 3.167400000000001
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Caenorhabditis elegans | Cytoplasmic zinc-finger protein | EC50 | 16837.0 | nM | None |
| Caenorhabditis elegans | Zinc finger protein mex-5 | EC50 | 21456.0 | nM | None |
| Candida albicans (strain WO-1) (Yeast) | ATP-dependent molecular chaperone HSP82 | EC50 | 150000.0 | nM | None |
| Giardia intestinalis | Putative fructose-1,6-bisphosphate aldolase | Potency | 251.2 | nM | None |
| Homo sapiens | Apoptotic protease-activating factor 1 | IC50 | 10200.0 | nM | None |
| Homo sapiens | Apoptotic protease-activating factor 1 | IC50 | 100000.0 | nM | None |
| Homo sapiens | ATPase family AAA domain-containing protein 5 | Potency | 11220.2 | nM | None |
| Homo sapiens | Bromodomain adjacent to zinc finger domain protein 2B | Potency | 79432.8 | nM | None |
| Homo sapiens | Caspase-6 | AC50 | 3680.0 | nM | None |
| Homo sapiens | Caspase-7 | AC50 | 1510.0 | nM | None |
| Homo sapiens | Caspase-9 | AC50 | 70000.0 | nM | None |
| Homo sapiens | DNA polymerase beta | Potency | 15848.9 | nM | None |
| Homo sapiens | DNA polymerase iota | Potency | 15848.9 | nM | None |
| Homo sapiens | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | IC50 | 15000.0 | nM | 10.1016/j.ejmech.2018.08.093 |
| Homo sapiens | E3 ubiquitin-protein ligase UHRF1 | IC50 | 43799.0 | nM | None |
| Homo sapiens | Flap endonuclease 1 | Potency | 50118.7 | nM | None |
| Homo sapiens | Geminin | Potency | 23109.3 | nM | None |
| Homo sapiens | Glutaminase kidney isoform, mitochondrial | Potency | 12589.3 | nM | None |
| Homo sapiens | Huh-7 | CC50 | 22310.0 | nM | 10.1073/pnas.0802982105 |
| Homo sapiens | Importin subunit beta-1/Snurportin-1 | Potency | 125892.5 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4A | Potency | 44668.4 | nM | None |
| Homo sapiens | Lysosomal alpha-glucosidase | Potency | 39810.7 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 35481.3 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 39810.7 | nM | None |
| Homo sapiens | Mothers against decapentaplegic homolog 3 | Potency | 3548.1 | nM | None |
| Homo sapiens | Muscleblind-like protein 1 | Potency | 7079.5 | nM | None |
| Homo sapiens | Niemann-Pick C1 protein | Potency | 51912.0 | nM | None |
| Homo sapiens | Niemann-Pick C1 protein | Potency | 62841.7 | nM | None |
| Homo sapiens | Parathyroid hormone receptor | Potency | 2818.4 | nM | None |
| Homo sapiens | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Potency | 39810.7 | nM | None |
| Homo sapiens | Protein tyrosine phosphatase receptor type C-associated protein | IC50 | 107000.0 | nM | 10.1016/0960-894X(95)00250-W |
| Homo sapiens | Ras-related protein Rab-9A | Potency | 6309.6 | nM | None |
| Homo sapiens | Ras-related protein Rab-9A | Potency | 39650.4 | nM | None |
| Homo sapiens | Ras-related protein Rab-9A | Potency | 51912.0 | nM | None |
| Homo sapiens | Ras-related protein Rab-9A | Potency | 62841.7 | nM | None |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 31622.8 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 7079.5 | nM | None |
| Mycobacterium tuberculosis | Protein RecA | EC50 | 79.7 | nM | None |
| Mycobacterium tuberculosis | Replicative DNA helicase | AC50 | 380000.0 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 93.1 | nM | 10.1073/pnas.0802982105 |
| Plasmodium falciparum | Plasmodium falciparum | EC50 | 111.5 | nM | 10.1073/pnas.0802982105 |
| Rattus norvegicus | Dopamine D1 receptor | Ki | 324.34 | nM | 10.1016/j.bmcl.2013.06.078 |
| Rattus norvegicus | Dopamine D1 receptor | Ki | 377.0 | nM | 10.1016/j.bmcl.2013.06.078 |
| Rattus norvegicus | Dopamine D2 receptor | Ki | 83.18 | nM | 10.1016/j.bmcl.2013.06.078 |
| Rattus norvegicus | Dopamine D2 receptor | Ki | 84.0 | nM | 10.1016/j.bmcl.2013.06.078 |
| Rattus norvegicus | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | AC50 | 2539.0 | nM | None |
| None | Unchecked | CC50 | 40000.0 | nM | None |
| None | Unchecked | EC50 | 38000.0 | nM | None |
| None | Unchecked | EC50 | 110000.0 | nM | None |
| None | Unchecked | EC50 | 150000.0 | nM | None |
| None | Unchecked | IC50 | 1660.0 | nM | None |
| None | Unchecked | IC50 | 2350.0 | nM | None |
| None | Unchecked | IC50 | 2730.0 | nM | None |
| None | Unchecked | IC50 | 4695.0 | nM | None |
| None | Unchecked | IFI | 6.173 | % | 10.1073/pnas.0802982105 |
| None | Unchecked | Potency | 562.3 | nM | None |
| None | Unchecked | Potency | 1995.3 | nM | None |
| None | Unchecked | Potency | 14581.0 | nM | None |
| None | Unchecked | Potency | 35481.3 | nM | None |
| None | Unchecked | Ratio Ki | 4.4 | None | 10.1016/j.bmcl.2013.06.078 |