Molecule

Bromoroquefortine C

AlkaPlorer ID: AK050707

Synonym: None

IUPAC Name: (4E,7S,9R)-12-bromo-4-(1H-imidazol-5-ylmethylidene)-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/C4=CN=CN4)C(=O)N3C1NC1=CC=C(Br)C=C12

InChI: InChI=1S/C22H22BrN5O2/c1-4-21(2,3)22-9-17-18(29)26-16(8-13-10-24-11-25-13)19(30)28(17)20(22)27-15-6-5-12(23)7-14(15)22/h4-8,10-11,17,20,27H,1,9H2,2-3H3,(H,24,25)(H,26,29)/b16-8+/t17-,20?,22+/m0/s1

InChIKey: LPLFVWKHFVLGEC-DTRKPXCKSA-N

Reference

Biosynthesis of Bromoroquefortines in a High Saline Medium by <i>Penicillium chrysogenum</i>, a Terrestrial Endophyte Collected from <i>Coffea arabica</i>

PubChem CID: 139583999

LOTUS: LTS0160733

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NPAtlas: NPA003229

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Coffea arabica	Coffea	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 468.3550000000001

TPSA？: 93.61

MolLogP？: 3.985900000000002

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi