Roquefortine E
AlkaPlorer ID: AK055632
Synonym: None
IUPAC Name: (1S,4E,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Structure
SMILES: C=CC(C)(C)C1=C(/C=C2/N=C(O)[C@@H]3C[C@@]4(C(C)(C)C=C)C5=CC=CC=C5N[C@H]4N3C2=O)N=CN1
InChI: InChI=1S/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)/b19-13+/t20-,24-,27+/m0/s1
InChIKey: YOEIOWQHMDDCDD-HJILTBFVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gymnoascus reessii | Gymnoascus | Gymnoascaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 457.5780000000001
TPSA？: 93.61
MolLogP？: 4.687000000000003
Number of H-Donors: 3
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | LD99 | 24.0 | ug ml-1 | 10.1021/np0503101 |