Caldoramide
AlkaPlorer ID: AK104676
Synonym: None
IUPAC Name: (2S)-N-[(2S)-1-[[(2S,3S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
Structure
SMILES: CC[C@H](C)[C@@H](C(=O)N1C(=O)C=C(OC)[C@@H]1CC1=CC=CC=C1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@H](C(C)C)N(C)C)C(C)C
InChI: InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)/t25-,27-,30-,31-,32-,33-/m0/s1
InChIKey: MQACVRQXFMGXAV-VAJPBVADSA-N
Reference
Caldoramide, a Modified Pentapeptide from the Marine Cyanobacterium <i>Caldora penicillata</i>
PubChem CID: 134152487
LOTUS: LTS0196031
NPASS: NPC488995
{NPAtlas: NPA021979
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | None | None | Diplopoda | Arthropoda | Metazoa | Eukaryota |
| Caldora penicillata | Caldora | None | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 669.908
TPSA？: 123.06
MolLogP？: 4.420200000000006
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | Emax | 67.0 | % | 10.1021/acs.jnatprod.6b00203 |
| None | NON-PROTEIN TARGET | Emax | 100.0 | % | 10.1021/acs.jnatprod.6b00203 |
| None | NON-PROTEIN TARGET | IC50 | 3900.0 | nM | 10.1021/acs.jnatprod.6b00203 |
| None | NON-PROTEIN TARGET | IC50 | 5200.0 | nM | 10.1021/acs.jnatprod.6b00203 |
| None | NON-PROTEIN TARGET | IC50 | 8600.0 | nM | 10.1021/acs.jnatprod.6b00203 |