Aspergillicin B
AlkaPlorer ID: AK047053
Synonym: None
IUPAC Name: N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
Structure
SMILES: CCC[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/C37H54N6O9/c1-8-11-26-34(47)42-18-10-13-28(42)36(49)43-19-9-12-27(43)35(48)41(6)29(20-24-14-16-25(51-7)17-15-24)32(45)40-30(21(2)3)37(50)52-22(4)31(33(46)39-26)38-23(5)44/h14-17,21-22,26-31H,8-13,18-20H2,1-7H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
InChIKey: WQYQLZJEDBPTDY-KZELWVORSA-N
Reference
PubChem CID: 10974616
LOTUS: LTS0117065
SuperNatural Ⅲ: SN0417623-02
NPASS: NPC282070
{NPAtlas: NPA016923
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus carneus | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
| Aspergillus sp. | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 726.8719999999997
TPSA？: 194.23
MolLogP？: 3.443300000000004
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 | Inhibition | None | % | 10.1021/acs.jnatprod.5b00286 |