16-deoxo-paraherquamide J
AlkaPlorer ID: AK009612
Synonym: None
IUPAC Name: (1'S,5'R,7'S,8R,9'S)-4,4,5',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
Structure
SMILES: C[C@H]1CN2C[C@]34C[C@@]5(C(=O)NC6=C5C=CC5=C6OC=CC(C)(C)O5)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4C
InChI: InChI=1S/C28H35N3O4/c1-16-11-26-12-19-25(4,5)28(14-27(19,15-31(26)13-16)30(6)23(26)33)17-7-8-18-21(20(17)29-22(28)32)34-10-9-24(2,3)35-18/h7-10,16,19H,11-15H2,1-6H3,(H,29,32)/t16-,19+,26+,27-,28-/m1/s1
InChIKey: UCHMXMCBFDOYNC-HTEKFMMOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus duricaulis | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 477.6050000000004
TPSA？: 71.11
MolLogP？: 3.681200000000003
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Amyloid-beta A4 protein | EC50 | 105200.0 | nM | 10.1021/acs.jnatprod.5b00508 |
| Homo sapiens | Amyloid-beta A4 protein | EC50 | 300000.0 | nM | 10.1021/acs.jnatprod.5b00508 |
| Homo sapiens | Amyloid-beta A4 protein | IC50 | 269500.0 | nM | 10.1021/acs.jnatprod.5b00508 |
| Homo sapiens | Amyloid-beta A4 protein | Inhibition | 30.0 | % | 10.1021/acs.jnatprod.5b00508 |