None
AlkaPlorer ID: AK144105
Synonym: None
IUPAC Name: 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-6-yl]amino]ethanesulfonic acid
Structure
SMILES: C[C@@]12CCCC3=COC(=C31)C(=O)C1=CC3=C(C=C12)C(=O)/C(=N/CCS(=O)(=O)O)C=C3O
InChI: InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-12-13(8-15(14)22)19(25)16(9-17(12)24)23-5-6-31(27,28)29/h7-10,24H,2-6H2,1H3,(H,27,28,29)/b23-16+/t22-/m0/s1
InChIKey: MHNKCROOXKIGJA-MWLMUJSGSA-N
Reference
NPASS: NPC472533
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 441.4610000000002
TPSA？: 134.24
MolLogP？: 2.8903000000000008
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | XRS6 | IC50 | 287000.0 | nM | 10.1021/jm00022a016 |
| Homo sapiens | DNA topoisomerase II | IC90 | 113000.0 | nM | 10.1021/jm00022a016 |
| Homo sapiens | HCT-116 | IC50 | 143000.0 | nM | 10.1021/jm00022a016 |
| None | Unchecked | Ratio | 80.0 | None | 10.1021/jm00022a016 |