3,7-dimethoxy-2-methyl-4H-1,4-benzoxazine-4-carbaldehyde
AlkaPlorer ID: AK015017
Synonym: None
IUPAC Name: 3,7-dimethoxy-2-methyl-1,4-benzoxazine-4-carbaldehyde
Structure
SMILES: COC1=C(C)OC2=C(C=CC(OC)=C2)N1C=O
InChI: InChI=1S/C12H13NO4/c1-8-12(16-3)13(7-14)10-5-4-9(15-2)6-11(10)17-8/h4-7H,1-3H3
InChIKey: PTTIXXJFMSKCPB-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Capparis sikkimensis | Capparis | Capparaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 235.239
TPSA？: 48.0
MolLogP？: 1.8858
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | A549 | Inhibition | 36.0 | % | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | HCT-8 | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | HCT-8 | Inhibition | 39.0 | % | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | KB 3-1 | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | KB 3-1 | Inhibition | 20.0 | % | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | MCF7 | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | MCF7 | Inhibition | 49.0 | % | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | PC-3 | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | PC-3 | Inhibition | 37.0 | % | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | SK-MEL-2 | ED50 | nan | None | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | U-87 MG | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| Homo sapiens | U-87 MG | Inhibition | 19.0 | % | 10.1016/s0960-894x(03)00379-2 |
| None | ADMET | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |
| None | ADMET | Inhibition | 22.0 | % | 10.1016/s0960-894x(03)00379-2 |
| None | Unchecked | ED50 | 20.0 | ug ml-1 | 10.1016/s0960-894x(03)00379-2 |