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Erythrocentaurin

CAT: 0804-HY-N3861Size: 1 EachDry Ice: NoHazardous: No
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Description
Erythrocentaurin, a natural compound, is a new class of hepatitis B virus inhibitor[1].
CAS Number
50276-98-7
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
HBV
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/erythrocentaurin.html
Solubility
10 mM in DMSO
Smiles
O=CC1=C(C2=CC=C1)CCOC2=O
Molecular Formula
C10H8O3
Molecular Weight
176.17
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Chang-An Geng, et al. Synthesis of erythrocentaurin derivatives as a new class of hepatitis B virus inhibitors. Bioorg Med Chem Lett. 2015 Apr 1;25 (7) :1568-71.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Erythrocentaurin

isolated from Centaurium umbellatum Gilib, Enicostemma hyssopifolium & Swertia lawii; structure

CAS Number50276-98-7
PubChem CID191120
IUPAC Name1-oxo-3,4-dihydroisochromene-5-carbaldehyde
Molecular FormulaC10H8O3
Molecular Weight176.17
XLogP1.3
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity224
SMILES
C1COC(=O)C2=CC=CC(=C21)C=O
InChI
InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2
InChIKey
TUADBWMDDLWUME-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erythrocentaurin
CAS: 50276-98-7
CID: 191120
Formula: C10H8O3
MW: 176.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.17
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass176.047344113
Monoisotopic Mass176.047344113
Topological Polar Surface Area43.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity224
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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