Cycloaspeptide E
AlkaPlorer ID: AK102270
Synonym: None
IUPAC Name: (4S,7S,10S,13S)-4,10-dibenzyl-5,11,13-trimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone
Structure
SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)C2=CC=CC=C2NC(=O)[C@H](CC2=CC=CC=C2)N(C)C1=O
InChI: InChI=1S/C36H43N5O5/c1-23(2)20-29-36(46)41(5)31(22-26-16-10-7-11-17-26)33(43)38-28-19-13-12-18-27(28)32(42)37-24(3)35(45)40(4)30(34(44)39-29)21-25-14-8-6-9-15-25/h6-19,23-24,29-31H,20-22H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t24-,29-,30-,31-/m0/s1
InChIKey: RHOUSNKWOXJDCO-XTPLGNKUSA-N
Reference
Automated structure prediction of trans-acyltransferase polyketide synthase products
PubChem CID: 16091096
SuperNatural Ⅲ: SN0325576-01
NPASS: NPC254798
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 625.7700000000002
TPSA？: 127.92000000000002
MolLogP？: 3.4273000000000016
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Spodoptera exigua | Spodoptera exigua | Activity | 85.0 | % | 10.1021/np060219c |
| Spodoptera exigua | Spodoptera exigua | Activity | nan | None | 10.1021/np060219c |
| Spodoptera exigua | Spodoptera exigua | MIC | 10.0 | ppm | 10.1021/np060219c |
| Trichoplusia ni | Trichoplusia ni | Activity | 15.0 | % | 10.1021/np060219c |
| Trichoplusia ni | Trichoplusia ni | Activity | 50.0 | % | 10.1021/np060219c |
| Trichoplusia ni | Trichoplusia ni | Activity | nan | None | 10.1021/np060219c |