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Polyketide synthase 13-IN-1

CAT: 0931-T39883Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T39883Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2345638-96-0
Target
Others, Antibacterial
Related Pathways
Others, Microbiology/Virology
Bioactivity
Polyketide synthase 13-IN-1 (compound 32) is an inhibitor of polyketide synthase 13.
Smiles
Oc1cc2c(cc1CN1CCCCC1)oc1c2c(=O)oc2ccccc12
Molecular Formula
C21H19NO4
Molecular Weight
349.386
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

8-Hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
CAS Number2345638-96-0
PubChem CID155511467
IUPAC Name8-hydroxy-9-(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=CC3=C(C=C2O)C4=C(O3)C5=CC=CC=C5OC4=O
InChI
InChI=1S/C21H19NO4/c23-16-11-15-18(10-13(16)12-22-8-4-1-5-9-22)25-20-14-6-2-3-7-17(14)26-21(24)19(15)20/h2-3,6-7,10-11,23H,1,4-5,8-9,12H2
InChIKey
YBDPWHRWGQWPCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Hydroxy-9-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one
CAS: 2345638-96-0
CID: 155511467
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
MBS5800265Polyketide synthase 13-IN-1
GTR19186937-01Polyketide synthase 13-IN-2
HY-139596Polyketide synthase 13-IN-3
MBS1287745Recombinant Dictyostelium discoideum Probable polyketide synthase 13 (pks13), partial
MBS1316103Recombinant Dictyostelium discoideum Probable polyketide synthase 1 (stlA), partial
MBS1104280-01Recombinant Streptomyces cinnamonensis Putative polyketide beta-ketoacyl synthase 1
MBS1052563-01Recombinant Streptomyces coelicolor Putative polyketide beta-ketoacyl synthase 1 (SCO5318)
MBS1206718-01Recombinant Streptomyces rimosus Oxytetracycline polyketide putative beta-ketoacyl synthase 1
MBS1312723-01Recombinant Streptomyces avermitilis Polyketide-8 synthase acyl carrier protein 1 (SAV_3666)
MBS1029993-01Recombinant Streptomyces glaucescens Tetracenomycin C polyketide putative beta-ketoacyl synthase 1 (tcmK)

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