11-bromo-17-hydroxyroquefortine C
AlkaPlorer ID: AK085740
Synonym: None
IUPAC Name: (4Z,7S,9R)-12-bromo-4-[hydroxy(1H-imidazol-5-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
Structure
SMILES: C=CC(C)(C)[C@@]12C[C@H]3C(O)=N/C(=C(\O)C4=CN=CN4)C(=O)N3C1NC1=CC=C(Br)C=C12
InChI: InChI=1S/C22H22BrN5O3/c1-4-21(2,3)22-8-15-18(30)27-16(17(29)14-9-24-10-25-14)19(31)28(15)20(22)26-13-6-5-11(23)7-12(13)22/h4-7,9-10,15,20,26,29H,1,8H2,2-3H3,(H,24,25)(H,27,30)/b17-16-/t15-,20?,22+/m0/s1
InChIKey: UMCGQJQCISUBIM-IWLGAPBKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Coffea arabica | Coffea | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 484.3540000000001
TPSA？: 113.84
MolLogP？: 3.871600000000001
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|