Casimiroin
AlkaPlorer ID: AK045897
Synonym: None
IUPAC Name: 6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one
Structure
SMILES: COC1=CC(=O)N(C)C2=C3OCOC3=CC=C12
InChI: InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChIKey: DPXXJCMMMXZVSW-UHFFFAOYSA-N
Reference
Antimutagenic Constituents of <i>Casimiroa edulis</i> with Potential Cancer Chemopreventive Activity
PubChem CID: 124075
CAS: 477-89-4
LOTUS: LTS0242953
COCONUT: CNP0303727
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Casimiroa edulis | Casimiroa | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 233.223
TPSA？: 49.69
MolLogP？: 1.2757999999999998
Number of H-Donors: 0
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 19A1 | IC50 | 3920.0 | nM | 10.1021/jm801335z |
| Homo sapiens | LNCaP | IC50 | 85810.0 | nM | 10.1021/jm801335z |
| Homo sapiens | MCF7 | IC50 | 85810.0 | nM | 10.1021/jm801335z |
| Homo sapiens | Quinone reductase 2 | IC50 | 54100.0 | nM | 10.1021/jm801335z |
| None | NON-PROTEIN TARGET | IC50 | 85810.0 | nM | 10.1021/jm801335z |