Pegamine
AlkaPlorer ID: AK033536
Synonym: ''
IUPAC Name: 2-(3-hydroxypropyl)-3H-quinazolin-4-one
Structure
SMILES: OCCCC1=NC(O)=C2C=CC=CC2=N1
InChI: InChI=1S/C11H12N2O2/c14-7-3-6-10-12-9-5-2-1-4-8(9)11(15)13-10/h1-2,4-5,14H,3,6-7H2,(H,12,13,15)
InChIKey: PVVTWNMXEHROIA-UHFFFAOYSA-N
Reference
Pegamine: A new alkaloid fromPeganum harmala
PubChem CID: 135438111
CAS: 31431-93-3
LOTUS: LTS0136171
COCONUT: CNP0199984
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Peganum harmala | Peganum | Nitrariaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 204.229
TPSA？: 66.24000000000001
MolLogP？: 1.2602999999999998
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Acetylcholinesterase | IC50 | 155100.0 | nM | 10.1016/j.ejmech.2021.113949 |
| Homo sapiens | Butyrylcholinesterase | IC50 | 105100.0 | nM | 10.1016/j.ejmech.2021.113949 |
| Homo sapiens | HL-60 | IC50 | nan | None | 10.1016/j.bmcl.2017.12.003 |
| Homo sapiens | PC-3 | IC50 | nan | None | 10.1016/j.bmcl.2017.12.003 |
| Homo sapiens | SGC-7901 | IC50 | nan | None | 10.1016/j.bmcl.2017.12.003 |