SPECTINOMYCIN

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC J01XX04
UNII 93AKI1U6QF
EPA CompTox DTXSID9023592

Structure

InChI Key UNFWWIHTNXNPBV-WXKVUWSESA-N
Smiles CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O
InChI
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H24N2O7
Molecular Weight 332.35
AlogP -2.93
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 129.51
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- - - - 0
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 990 - - -
Euplotes aediculatus
- - - - 0
Homo sapiens
- - - - 0
Tetrahymena thermophila
- - - - 0-0

Cross References

Resources Reference
ChEBI 9215
ChEMBL CHEMBL1167
DrugBank DB00919
DrugCentral 2468
FDA SRS 93AKI1U6QF
Human Metabolome Database HMDB0015055
Guide to Pharmacology 11127
KEGG C02078
PDB SCM
PharmGKB PA164781342
PubChem 15541
SureChEMBL SCHEMBL3533
ZINC ZINC000053006806
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