(1R)-1-carbamoyl-2-[(3S,6S,13S,14R)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(3R,5E,7E,10S)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dien-1-yl]-1-oxa-4,8,11-triazacyclotetradecan-3-yl]ethoxysulfonic acid
AlkaPlorer ID: AK324092
Synonym: None
IUPAC Name: [1-amino-3-[(3S,6S)-6,13-dimethyl-10-methylidene-2,5,9,12-tetraoxo-14-[(5E,7E)-3,7,10-trimethyl-4-oxoheptadeca-5,7-dienyl]-1-oxa-4,8,11-triazacyclotetradec-3-yl]-1-oxopropan-2-yl] hydrogen sulfate
Structure
SMILES: C=C1N=C(O)C(C)C(CCC(C)C(=O)/C=C/C(C)=C/CC(C)CCCCCCC)OC(=O)[C@H](CC(OS(=O)(=O)O)C(=N)O)N=C(O)[C@@H](C)CN=C1O
InChI: InChI=1S/C36H58N4O11S/c1-8-9-10-11-12-13-22(2)14-15-23(3)16-18-29(41)24(4)17-19-30-26(6)34(44)39-27(7)35(45)38-21-25(5)33(43)40-28(36(46)50-30)20-31(32(37)42)51-52(47,48)49/h15-16,18,22,24-26,28,30-31H,7-14,17,19-21H2,1-6H3,(H2,37,42)(H,38,45)(H,39,44)(H,40,43)(H,47,48,49)/b18-16+,23-15+/t22?,24?,25-,26?,28-,30?,31?/m0/s1
InChIKey: XLDIAUNLPWGNHO-NUPNHORYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 754.9440000000004
TPSA？: 248.82
MolLogP？: 6.9237700000000055
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus amyloliquefaciens | Type-2 restriction enzyme BamHI | IC50 | 185000.0 | nM | 10.1021/np0004606 |
| Bos taurus | Deoxyribonuclease-1 | IC50 | 250000.0 | nM | 10.1021/np0004606 |
| Bos taurus | DNA topoisomerase | IC50 | 17000.0 | nM | 10.1021/np0004606 |
| Bos taurus | Ribonuclease pancreatic | IC50 | 250000.0 | nM | 10.1021/np0004606 |
| Chlorocebus aethiops | DNA topoisomerase 1 | IC50 | 17000.0 | nM | 10.1021/np0004606 |
| Enterobacteria phage T4 | DNA ligase | IC50 | 250000.0 | nM | 10.1021/np0004606 |
| Escherichia coli | Type-2 restriction enzyme EcoRI | IC50 | 250000.0 | nM | 10.1021/np0004606 |
| Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) | Type-2 restriction enzyme HindIII | IC50 | 17000.0 | nM | 10.1021/np0004606 |
| Homo sapiens | DNA topoisomerase I | IC50 | 29000.0 | nM | 10.1021/np0004606 |
| Homo sapiens | DNA topoisomerase I | IC50 | 50000.0 | nM | 10.1021/np0004606 |
| Homo sapiens | DNA topoisomerase I | IC50 | 55000.0 | nM | 10.1021/np0004606 |
| Homo sapiens | DNA topoisomerase II alpha | IC50 | 4000.0 | nM | 10.1021/np0004606 |
| Homo sapiens | Telomerase reverse transcriptase | IC50 | 250000.0 | nM | 10.1021/np0004606 |
| Mus musculus | DNA topoisomerase I | IC50 | 47000.0 | nM | 10.1021/np0004606 |
| Providencia stuartii | Type-2 restriction enzyme PstI | IC50 | 19000.0 | nM | 10.1021/np0004606 |
| Streptomyces caespitosus | Type-2 restriction enzyme ScaI | IC50 | 7000.0 | nM | 10.1021/np0004606 |
| Sus scrofa | Deoxyribonuclease-2-alpha | IC50 | 250000.0 | nM | 10.1021/np0004606 |
| None | Unchecked | IC50 | 1000.0 | nM | 10.1021/np0004606 |
| None | Unchecked | IC50 | 250000.0 | nM | 10.1021/np0004606 |