Emericellamide A
AlkaPlorer ID: AK002432
Synonym: None
IUPAC Name: (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CCCCCC[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]1C
InChI: InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1
InChIKey: QURRTAYEASAREY-OOVPVTRWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Salinispora arenicola | Salinispora | Micromonosporaceae | Micromonosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 609.8090000000001
TPSA？: 171.79999999999998
MolLogP？: 1.951700000000005
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 23000.0 | nM | 10.1021/np060381f |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 3800.0 | nM | 10.1021/np060381f |