Rumbrin
AlkaPlorer ID: AK530001
Synonym: None
IUPAC Name: 6-[(2Z,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraen-2-yl]-4-methoxy-3-methylpyran-2-one
Structure
SMILES: COC1=C(C)C(=O)OC(/C(C)=C\C=C\C=C\C=C\C2=C(Cl)C=CN2)=C1
InChI: InChI=1S/C20H20ClNO3/c1-14(18-13-19(24-3)15(2)20(23)25-18)9-7-5-4-6-8-10-17-16(21)11-12-22-17/h4-13,22H,1-3H3/b6-4+,7-5+,10-8+,14-9-
InChIKey: TUFFAFAPFQNIRB-KDZWSXRISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gymnoascus reessii | Gymnoascus | Gymnoascaceae | Onygenales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 357.8370000000001
TPSA？: 55.23
MolLogP？: 5.167420000000004
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CCRF-CEM | IC50 | 1760.0 | nM | 10.1016/j.bmcl.2021.127837 |
| Homo sapiens | Raji | IC50 | 10000.0 | nM | 10.1016/j.bmcl.2021.127837 |