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8-Oxoepiberberine

CAT: 0804-HY-N4173-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N4173-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
8-Oxoepiberberine is an alkaloid metabolite in the plasma after oral administration of Zuojin formula, a traditional chinese medicine used to treat gastrointestinal disease[1].
CAS Number
19716-60-0
UNSPSC
12352005
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/8-oxoepiberberine.html
Purity
99.72
Solubility
DMSO : 16.67 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C1N2CCC3=CC(OC)=C(OC)C=C3C2=CC4=CC=C(OCO5)C5=C14
Molecular Formula
C20H17NO5
Molecular Weight
351.35
References & Citations
[1]Qian P, et al. Pharmacokinetics Studies of 12 Alkaloids in Rat Plasma after Oral Administration of Zuojin and Fan-Zuojin Formulas. Molecules. 2017 Jan 30;22 (2) .
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Oxyepiberberine

an alkaloid isolated from Coptis chinensis Franch.

CAS Number19716-60-0
PubChem CID12799036
IUPAC Name16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,12,14,16,18-heptaen-2-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(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C5=C(C=C4)OCO5)OC
InChI
InChI=1S/C20H17NO5/c1-23-16-8-11-5-6-21-14(13(11)9-17(16)24-2)7-12-3-4-15-19(26-10-25-15)18(12)20(21)22/h3-4,7-9H,5-6,10H2,1-2H3
InChIKey
PJTYPIGQKDTERS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Oxyepiberberine
CAS: 19716-60-0
CID: 12799036
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

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