Biseokeaniamide C
AlkaPlorer ID: AK009259
Synonym: None
IUPAC Name: (2S)-1-[(2S)-2-(butanoylamino)-3-methylbutanoyl]-N-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl(1,3-thiazol-2-ylmethyl)amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Structure
SMILES: CCCC(O)=N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(O)=N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)CC1=NC=CS1)C(C)C)C(C)C
InChI: InChI=1S/C41H63N7O6S/c1-11-16-33(49)44-35(27(4)5)40(53)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)37(50)43-30(23-26(2)3)38(51)47(10)36(28(6)7)41(54)45(8)25-34-42-20-22-55-34/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,50)(H,44,49)/t30-,31-,32-,35-,36-/m0/s1
InChIKey: YUSHRJINPQIDME-XGQIDOAOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Okeania | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 782.0649999999998
TPSA？: 159.31
MolLogP？: 5.797600000000006
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus aethiops | Sterol O-acyltransferase 1 | IC50 | 11000.0 | nM | 10.1021/acs.jnatprod.7b00137 |
| Chlorocebus aethiops | Sterol O-acyltransferase 1 | IC50 | 12000.0 | nM | 10.1021/acs.jnatprod.7b00137 |
| Chlorocebus aethiops | Sterol O-acyltransferase 2 | IC50 | 9600.0 | nM | 10.1021/acs.jnatprod.7b00137 |
| Chlorocebus aethiops | Sterol O-acyltransferase 2 | IC50 | 32000.0 | nM | 10.1021/acs.jnatprod.7b00137 |
| Homo sapiens | HeLa | IC50 | 43000.0 | nM | 10.1021/acs.jnatprod.7b00137 |
| Homo sapiens | HL-60 | IC50 | 100000.0 | nM | 10.1021/acs.jnatprod.7b00137 |