asperlicin
AlkaPlorer ID: AK042027
Synonym: '(-)-Asperlicin', 'Asperlicin'
IUPAC Name: (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
Structure
SMILES: CC(C)C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]2(O)C[C@@H]1N=C(O)C2=CC=CC=C2N2C1=NC1=CC=CC=C1C2=O
InChI: InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus alliaceus | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 535.6040000000003
TPSA？: 120.05
MolLogP？: 3.7135000000000025
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cavia porcellus | Cholecystokinin A receptor | IC50 | 100000.0 | nM | 10.1021/jm00390a019 |
| Homo sapiens | Cholecystokinin A receptor | IC50 | 1400.0 | nM | 10.1021/jm00067a001 |
| Homo sapiens | Cholecystokinin A receptor | IC50 | 1400.0 | nM | 10.1021/np9800102 |
| Homo sapiens | Cholecystokinin receptor | Inhibition | 100.0 | % | 10.1021/jm00160a024 |
| Mus musculus | Mus musculus | ED50 | 300.0 | mg.kg-1 | 10.1021/jm00390a019 |
| Rattus norvegicus | Cholecystokinin receptor | IC50 | 1400.0 | nM | 10.1021/jm00160a024 |
| Rattus norvegicus | Cholecystokinin receptor | IC50 | 1400.0 | nM | 10.1021/jm00390a019 |
| Rattus norvegicus | GABA-A receptor; anion channel | IC50 | 50000.0 | nM | 10.1021/jm00390a019 |
| None | Unchecked | Ratio | 0.028 | None | 10.1021/jm00390a019 |