Berkedrimane B
AlkaPlorer ID: AK005159
Synonym: None
IUPAC Name: [(5aS,9S,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[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@]3(O)[C@@]12C)C(C)C
InChI: InChI=1S/C22H33NO6/c1-12(2)17(23-13(3)24)19(26)29-16-9-10-20(4,5)15-8-7-14-18(25)28-11-22(14,27)21(15,16)6/h7,12,15-17,27H,8-11H2,1-6H3,(H,23,24)/t15-,16-,17-,21+,22+/m0/s1
InChIKey: DFGYGTWTXGTQIC-FIOCPMRGSA-N
Reference
PubChem CID: 51723030
LOTUS: LTS0211308
SuperNatural Ⅲ: SN0064203-04
NPASS: NPC204556
{NPAtlas: NPA000917
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium solitum | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 407.5070000000002
TPSA？: 101.93
MolLogP？: 2.119399999999999
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Caspase-1 | IC50 | 90000.0 | nM | 10.1021/np200528n |
| Homo sapiens | Caspase-3 | IC25 | 10.0 | uM | 10.1021/np200528n |
| Homo sapiens | Caspase-3 | IC50 | 50000.0 | nM | 10.1021/np200528n |
| Homo sapiens | THP-1 | Inhibition | nan | % | 10.1021/np200528n |