Aspergillicin E
AlkaPlorer ID: AK032925
Synonym: 'Aspergillicin E'
IUPAC Name: N-[(3S,9R,12S,13R,16S,19S,22S)-9,16-bis[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
Structure
SMILES: CC[C@@H](C)[C@@H]1N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)CC)N=C(O)[C@@H](N=C(C)O)[C@@H](C)OC1=O
InChI: InChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23-,24-,28+,29+,30+,31-,32+,33+/m1/s1
InChIKey: WQAAJWSIZAAGHM-UDHIUKTBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus sp. | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 754.9260000000003
TPSA？: 194.23
MolLogP？: 4.079400000000005
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Drosophila | Drosophila | Activity | nan | None | 10.1021/acs.jnatprod.5b00286 |
| Drosophila | Drosophila | Inhibition | 37.0 | % | 10.1021/acs.jnatprod.5b00286 |
| Drosophila | Drosophila | Inhibition | nan | % | 10.1021/acs.jnatprod.5b00286 |