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Polyketide synthase 13-IN-3

CAT: 0931-T39693Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39693Size:5 mg
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CAS Number
2221801-50-7
Target
Others
Related Pathways
Others
Bioactivity
Polyketide synthase 13-IN-3 (compound 41) is a potent inhibitor of polyketide synthase 13, with a minimum inhibitory concentration (MIC) range of 0.0625-0.125 μg/mL against the M. tuberculosis strain H37Rv.
Smiles
Oc1ccc2oc3c(c2c1CN1CCCCC1)c(=O)oc1ccccc31
Molecular Formula
C21H19NO4
Molecular Weight
349.386
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-Hydroxy-7-(1-piperidylmethyl)benzofuro[3,2-c]chromen-6-one
CAS Number2221801-50-7
PubChem CID137661309
IUPAC Name8-hydroxy-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
Molecular FormulaC21H19NO4
Molecular Weight349.4
XLogP3.8
Topological Polar Surface Area62.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity534
SMILES
C1CCN(CC1)CC2=C(C=CC3=C2C4=C(O3)C5=CC=CC=C5OC4=O)O
InChI
InChI=1S/C21H19NO4/c23-15-8-9-17-18(14(15)12-22-10-4-1-5-11-22)19-20(25-17)13-6-2-3-7-16(13)26-21(19)24/h2-3,6-9,23H,1,4-5,10-12H2
InChIKey
RZFUIWZXGIVYIB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Hydroxy-7-(1-piperidylmethyl)benzofuro[3,2-c]chromen-6-one
CAS: 2221801-50-7
CID: 137661309
Formula: C21H19NO4
MW: 349.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass349.13140809
Monoisotopic Mass349.13140809
Topological Polar Surface Area62.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-139596Polyketide synthase 13-IN-3
MBS5800265Polyketide synthase 13-IN-1
GTR19186937-01Polyketide synthase 13-IN-2
MBS1287745Recombinant Dictyostelium discoideum Probable polyketide synthase 13 (pks13), partial
MBS7081255Recombinant Dictyostelium discoideum Probable polyketide synthase 3 (pks3), partial
MBS1084701-01Recombinant Bacillus subtilis Polyketide biosynthesis 3-hydroxy-3-methylglutaryl-ACP synthase pksG (pksG)
MBS7155938Oxytetracycline polyketide synthase acyl carrier Antibody
MBS1387307Recombinant Aflatoxin biosynthesis polyketide synthase (pksL1), partial
MBS1338274-01Recombinant Mycobacterium bovis Polyketide synthase-like Pks10 (pks10)
MBS1215139Recombinant Bacillus subtilis Polyketide synthase PksN (pksN), partial

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