Emericellamide B
AlkaPlorer ID: AK056698
Synonym: None
IUPAC Name: (3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-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[C@H](C)[C@H]1OC(=O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)CN=C(O)[C@@H]1C
InChI: InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1
InChIKey: MBENBNLUEFQFSL-BFKPYXRSSA-N
Reference
PubChem CID: 16216152
LOTUS: LTS0038949
SuperNatural Ⅲ: SN0220909-01
NPASS: NPC86064
{NPAtlas: NPA010689
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Salinispora arenicola | Salinispora | Micromonosporaceae | Micromonosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 651.8900000000001
TPSA？: 189.25
MolLogP？: 7.179400000000006
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 | 40000.0 | nM | 10.1021/np060381f |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 6000.0 | nM | 10.1021/np060381f |