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Oxyberberine

CAT: 0013-GTR19170434-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19170434-01Size:2 mg
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Description
Oxyberberine
CAS Number
549-21-3
Product Name Alternative
Inhibitor, inhibit, Ketoberberine, Berlambine, 8-Oxoberberine, Oxyberberin, Oxyberberine
Purity
≥95% (May vary between batches)
Solubility
DMSO:3.52 mg/mL (10.02 mM)
Smiles
COc1ccc2cc3-c4cc5OCOc5cc4CCn3c (=O) c2c1OC
Molecular Formula
C20H17NO5
Molecular Weight
351.35
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Oxyberberine

8-oxyberberine has been reported in Arcangelisia gusanlung, Thalictrum foliolosum, and other organisms with data available.

CAS Number549-21-3
PubChem CID11066
IUPAC Name16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
Molecular FormulaC20H17NO5
Molecular Weight351.4
XLogP2.9
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity607
SMILES
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
InChI
InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3
InChIKey
ZHYQCBCBTQWPLC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Oxyberberine
CAS: 549-21-3
CID: 11066
Formula: C20H17NO5
MW: 351.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight351.4
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass351.11067264
Monoisotopic Mass351.11067264
Topological Polar Surface Area57.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity607
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

Alternative Products

CatalogName
558358Oxyberberine

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