Aspergillicin C
AlkaPlorer ID: AK037300
Synonym: None
IUPAC Name: N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-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=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C37H54N6O8/c1-8-22(4)30-36(49)43-19-13-17-27(43)35(48)42-18-12-16-26(42)34(47)41(7)28(20-25-14-10-9-11-15-25)32(45)39-29(21(2)3)37(50)51-23(5)31(33(46)40-30)38-24(6)44/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,44)(H,39,45)(H,40,46)/t22-,23+,26-,27-,28-,29-,30+,31-/m0/s1
InChIKey: HYRQCHAOLBRARM-JOVZOZRWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus carneus | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 710.8729999999997
TPSA？: 185.00000000000003
MolLogP？: 3.680700000000004
Number of H-Donors: 3
Number of H-Acceptors: 8
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 |