Aspergillicin A
AlkaPlorer ID: AK047045
Synonym: None
IUPAC Name: N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-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](N=C(C)O)[C@@H](C)OC(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C38H56N6O9/c1-9-22(4)31-37(50)44-19-11-13-28(44)36(49)43-18-10-12-27(43)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)33(46)40-30(21(2)3)38(51)53-23(5)32(34(47)41-31)39-24(6)45/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,47)/t22-,23+,27-,28-,29-,30-,31+,32-/m0/s1
InChIKey: NCCHYDXMXHIKMK-FVOMNUFISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus carneus | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 740.8989999999997
TPSA？: 194.23
MolLogP？: 3.6893000000000047
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Botrytis cinerea | Botrytis cinerea | Activity | None | None | 10.1021/acs.jnatprod.1c00526 |
| Fusarium graminearum | Fusarium graminearum | Activity | None | None | 10.1021/acs.jnatprod.1c00526 |
| Homo sapiens | HepG2 | Activity | None | None | 10.1021/acs.jnatprod.1c00526 |
| Pyricularia grisea | Pyricularia grisea | Activity | None | None | 10.1021/acs.jnatprod.1c00526 |