Malbrancheamide A; (+)-form, 8-Dechloro
AlkaPlorer ID: AK305047
Synonym: Malbrancheamide B
IUPAC Name: 7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one
Structure
SMILES: CC1(C)C2=C(CC34CN5CCCC5(CC31)C(O)=N4)C1=CC=C(Cl)C=C1N2
InChI: InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)
InChIKey: DXPVAKSJZFQGSS-UHFFFAOYSA-N
Reference
Biomimetic Total Synthesis of Malbrancheamide and Malbrancheamide B
PubChem CID: 44562687
LOTUS: LTS0053014
COCONUT: CNP0202913.1
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: 369.896
TPSA？: 51.62
MolLogP？: 4.218400000000003
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 | 42850.0 | nM | 10.1016/j.bmcl.2008.10.057 |
| None | Unchecked | Ratio IC50 | 0.3 | None | 10.1016/j.bmcl.2008.10.057 |