19-methoxybafilomycin C1 amide
AlkaPlorer ID: AK064622
Synonym: None
IUPAC Name: [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
Structure
SMILES: CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](OC(=O)/C=C/C(=N)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChI: InChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1
InChIKey: QALDSNALLKBQDG-WKYBDUKLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Elephas maximus | Elephas | Elephantidae | Proboscidea | Mammalia | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 733.9400000000003
TPSA？: 174.05999999999997
MolLogP？: 5.989170000000006
Number of H-Donors: 4
Number of H-Acceptors: 11
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus spizizenii | Bacillus spizizenii | Activity | nan | None | 10.1021/acs.jnatprod.5b00827 |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/acs.jnatprod.5b00827 |
| Candida parapsilosis | Candida parapsilosis | Activity | nan | None | 10.1021/acs.jnatprod.5b00827 |
| Cryptococcus neoformans | Cryptococcus neoformans | Activity | nan | None | 10.1021/acs.jnatprod.5b00827 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/acs.jnatprod.5b00827 |
| Homo sapiens | BGC-823 | IC50 | 3580.0 | nM | 10.1021/acs.jnatprod.5b00827 |
| Homo sapiens | Caco-2 | IC50 | 2810.0 | nM | 10.1021/acs.jnatprod.5b00827 |
| Homo sapiens | NCI-H460 | IC50 | 5020.0 | nM | 10.1021/acs.jnatprod.5b00827 |
| Homo sapiens | SMMC-7721 | IC50 | 1360.0 | nM | 10.1021/acs.jnatprod.5b00827 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/acs.jnatprod.5b00827 |