Scopularide A
AlkaPlorer ID: AK004445
Synonym: None
IUPAC Name: (3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-octan-2-yl-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Structure
SMILES: CCCCCCC(C)[C@@H]1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](CC2=CC=CC=C2)C(=O)O1
InChI: InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24?,25-,27+,28-,29-,32-/m0/s1
InChIKey: HQEBGENSMXBRMP-YZURKTGCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Scopulariopsis | Microascaceae | Microascales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Scopulariopsis brevicaulis | Scopulariopsis | Microascaceae | Microascales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 671.8800000000002
TPSA？: 189.25
MolLogP？: 7.130000000000007
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np070580e |
| Homo sapiens | COLO357 | Activity | 36.0 | % | 10.1021/np070580e |
| Homo sapiens | HT-29 | Activity | 37.0 | % | 10.1021/np070580e |
| Nakaseomyces glabratus | Nakaseomyces glabratus | Activity | nan | None | 10.1021/np070580e |
| Pseudomonas fluorescens | Pseudomonas fluorescens | Activity | nan | None | 10.1021/np070580e |
| None | NON-PROTEIN TARGET | Activity | 42.0 | % | 10.1021/np070580e |