Malbrancheamide A; (-)-form
AlkaPlorer ID: AK305046
Synonym: None
IUPAC Name: 6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one
Structure
SMILES: CC1(C)C2=C(CC34CN5CCCC5(CC31)C(O)=N4)C1=CC(Cl)=C(Cl)C=C1N2
InChI: InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)
InChIKey: GZGGCZADGIBRHT-UHFFFAOYSA-N
Reference
Malbrancheamide, a new calmodulin inhibitor from the fungus Malbranchea aurantiaca
PubChem CID: 44562632
LOTUS: LTS0034737
COCONUT: CNP0418076.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Malbranchea graminicola | Malbranchea | Malbrancheaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
| Malbranchea aurantiaca | Malbranchea | Malbrancheaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 404.34100000000007
TPSA？: 51.62
MolLogP？: 4.871800000000004
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 15990.0 | nM | 10.1016/j.bmcl.2008.10.057 |
| None | Unchecked | Ratio IC50 | 1.1 | None | 10.1016/j.bmcl.2008.10.057 |