Berkedrimane A
AlkaPlorer ID: AK023024
Synonym: None
IUPAC Name: [(5aS,9S,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9-yl] (2S)-2-acetamido-3-methylbutanoate
Structure
SMILES: CC(O)=N[C@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OC[C@@H]3[C@@]12C)C(C)C
InChI: InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h7,12,15-18H,8-11H2,1-6H3,(H,23,24)/t15-,16-,17-,18-,22+/m0/s1
InChIKey: HZCZALMQVYCUGC-CXJSAQCFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium solitum | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 391.50800000000015
TPSA？: 85.19000000000001
MolLogP？: 3.844800000000003
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Caspase-1 | IC50 | 100000.0 | nM | 10.1021/np200528n |
| Homo sapiens | Caspase-3 | IC25 | 15.0 | uM | 10.1021/np200528n |
| Homo sapiens | Caspase-3 | IC50 | 200000.0 | nM | 10.1021/np200528n |
| Homo sapiens | THP-1 | Inhibition | nan | % | 10.1021/np200528n |