chaetominine
AlkaPlorer ID: AK062245
Synonym: 'Chaetominine', 'Isochaetominine'
IUPAC Name: (1R,10S,13R,15R)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
Structure
SMILES: C[C@H]1C(=O)N2C3=CC=CC=C3[C@]3(O)C[C@@H](N4C=NC5=CC=CC=C5C4=O)C(=O)N1[C@H]23
InChI: InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21+,22+/m0/s1
InChIKey: GEURDGODABUDHB-ZFSUOAISSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus sp. | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 402.41000000000014
TPSA？: 95.74
MolLogP？: 1.1324999999999998
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | MIC | 100.0 | ug.mL-1 | 10.1021/np500683u |
| Candida albicans | Isocitrate lyase | Inhibition | nan | % | 10.1021/np500683u |
| Escherichia coli | Escherichia coli | MIC | 100.0 | ug.mL-1 | 10.1021/np500683u |
| Homo sapiens | A549 | IC50 | 21910.0 | nM | 10.1021/np500683u |
| Homo sapiens | K562 | IC50 | 50390.0 | nM | 10.1021/np500683u |
| Micrococcus luteus | Micrococcus luteus | MIC | 100.0 | ug.mL-1 | 10.1021/np500683u |
| Proteus hauseri | Proteus hauseri | MIC | 100.0 | ug.mL-1 | 10.1021/np500683u |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | MIC | 100.0 | ug.mL-1 | 10.1021/np500683u |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 100.0 | ug.mL-1 | 10.1021/np500683u |
| None | Unchecked | IC50 | 78070.0 | nM | 10.1021/np500683u |
| None | Unchecked | Inhibition | nan | % | 10.1021/np500683u |