Danuphylline
AlkaPlorer ID: AK004193
Synonym: None
IUPAC Name: dimethyl (1R,15R,20S)-19-formyl-22-oxo-6,8-dioxa-11,19-diazahexacyclo[13.5.3.01,12.02,10.05,9.015,20]tricosa-2(10),3,5(9)-triene-11,12-dicarboxylate
Structure
SMILES: COC(=O)C12CC[C@@]34CCCN([C@@H]3[C@@]1(CC(=O)C4)C5=C(N2C(=O)OC)C6=C(C=C5)OCO6)C=O
InChI: InChI=1S/C24H26N2O8/c1-31-20(29)24-8-7-22-6-3-9-25(12-27)19(22)23(24,11-14(28)10-22)15-4-5-16-18(34-13-33-16)17(15)26(24)21(30)32-2/h4-5,12,19H,3,6-11,13H2,1-2H3/t19-,22+,23+,24?/m0/s1
InChIKey: JHZSPIZZIWORMX-ROWLDYROSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 470.4780000000003
TPSA？: 111.68
MolLogP？: 1.9152
Number of H-Donors: 0
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Epidermoid carcinoma cell line | IC50 | None | ug.mL-1 | 10.1016/s0960-894x(98)00486-7 |