Aspereline E
AlkaPlorer ID: AK074046
Synonym: None
IUPAC Name: (2S,3R)-2-[[2-[[(2S)-2-[[2-[(2-acetamido-2-methylpropanoyl)amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-N-[1-[[1-[[(2S)-3-hydroxy-1-[[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-3-methylpentanamide
Structure
SMILES: CC[C@@H](C)[C@H](N=C(O)C(C)(C)N=C(O)[C@@H](N=C(O)C(C)(C)N=C(O)C(C)(C)N=C(C)O)C(C)C)C(O)=NC(C)(C)C(O)=NC(C)(C)C(O)=N[C@@H](CO)C(O)=NC(C)(C)C(=O)N1CCC[C@H]1CO
InChI: InChI=1S/C45H80N10O12/c1-18-25(4)30(48-35(63)40(6,7)51-32(60)29(24(2)3)47-36(64)42(10,11)53-37(65)43(12,13)49-26(5)58)33(61)52-44(14,15)38(66)54-41(8,9)34(62)46-28(23-57)31(59)50-45(16,17)39(67)55-21-19-20-27(55)22-56/h24-25,27-30,56-57H,18-23H2,1-17H3,(H,46,62)(H,47,64)(H,48,63)(H,49,58)(H,50,59)(H,51,60)(H,52,61)(H,53,65)(H,54,66)/t25-,27+,28+,29+,30+/m1/s1
InChIKey: RSDUGRUZONMYBE-KMMGOQOWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Trichoderma asperellum | Trichoderma | Hypocreaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 953.1929999999996
TPSA？: 354.08000000000004
MolLogP？: 6.069900000000011
Number of H-Donors: 11
Number of H-Acceptors: 12
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Alternaria solani | Alternaria solani | IC50 | 100.0 | ug.mL-1 | 10.1021/np900190w |
| Escherichia coli | Escherichia coli | IC90 | 500.0 | ug.mL-1 | 10.1021/np900190w |
| Pyricularia oryzae | Pyricularia oryzae | IC50 | 100.0 | ug.mL-1 | 10.1021/np900190w |
| Staphylococcus aureus | Staphylococcus aureus | IC90 | 500.0 | ug.mL-1 | 10.1021/np900190w |