Malbrancheamide
AlkaPlorer ID: AK007600
Synonym: None
IUPAC Name: (1S,13S,15S)-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(C[C@@]34CN5CCC[C@]5(C[C@@H]13)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)/t16-,20+,21-/m0/s1
InChIKey: GZGGCZADGIBRHT-DQLDELGASA-N
Reference
Malbrancheamide, a new calmodulin inhibitor from the fungus Malbranchea aurantiaca
PubChem CID: 11553183
LOTUS: LTS0224599
NPASS: NPC164162
{NPAtlas: NPA007319
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Malbranchea aurantiaca | Malbranchea | Malbrancheaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 404.34100000000007
TPSA？: 48.13
MolLogP？: 4.031500000000003
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Protein-tyrosine phosphatase 1B | IC50 | 14500.0 | nM | 10.1021/acs.jnatprod.9b01108 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/acs.jnatprod.9b01108 |
| None | Unchecked | IC50 | 19330.0 | nM | 10.1016/j.bmcl.2008.10.057 |
| None | Unchecked | IC50 | 71300.0 | nM | 10.1021/acs.jnatprod.9b01108 |
| None | Unchecked | IC50 | 458700.0 | nM | 10.1021/acs.jnatprod.9b01108 |
| None | Unchecked | Ratio IC50 | 0.9 | None | 10.1016/j.bmcl.2008.10.057 |