NOVOBIOCIN

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Synonyms
Status
Molecule Category Free-form
UNII 17EC19951N
EPA CompTox DTXSID3041083

Structure

InChI Key YJQPYGGHQPGBLI-KGSXXDOSSA-N
Smiles CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChI
InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H36N2O11
Molecular Weight 612.63
AlogP 3.63
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 200.01
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 44.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 10-245 7-28 7-10 14.4-100
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 75
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 58.1-85.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bacteria
- 80 - - -
Escherichia coli
- 3-820.4 7-28 7-110 -
Escherichia coli ATCC 25922
- 170 - - -
Francisella tularensis
- 8 - - -
Haemophilus influenzae
- 500 - - -
Homo sapiens
48.39 - - - 14.4-85.6
Mus musculus
- - - - 7.56-81.67
Mycobacterium smegmatis
- 46-200 - - 96-98.2
Mycobacterium smegmatis str. MC2 155
- 46 - - -
Mycobacterium tuberculosis
- 15-180 - - 100-100
Setaria cervi
- - - - 10-80
Staphylococcus aureus
- 10-125 - 10 -
Streptococcus pneumoniae
- 37-500 - - -
Xanthomonas albilineans
- 800 - - -

Cross References

Resources Reference
ChEBI 28368
ChEMBL CHEMBL36506
DrugBank DB01051
DrugCentral 1974
FDA SRS 17EC19951N
Human Metabolome Database HMDB0015185
KEGG C05080
PDB NOV
PubChem 54675769
SureChEMBL SCHEMBL24805
ZINC ZINC000014879999
CONTENTS