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5,6,7-Trihydroxyflavone monohydrate

CAT: 0127-OR1525T-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
491-67-8
Synonyms
Baicalein, monohydrate, 5,6,7-Trihydroxy-2-phenyl-4H-chromen-4-one monohydrate
MDL Number
MFCD00150281
Purity
=95%
Smiles
O.Oc1cc2OC(=CC(=O)c2c(O)c1O)c3ccccc3
Storage Conditions
Store at 2-8°C
Notes
An inhibitor of 12-lipoxygenase, leukotriene biosynthesis & release of lysosomal enzymes. It also inhibits cellular calcium-ion uptake, mobilization & adjuvant-induced arthirritis.

Chemical Information

Baicalein

Baicalein is a trihydroxyflavone with the hydroxy groups at positions C-5, -6 and -7. It has a role as an EC 4.1.1.17 (ornithine decarboxylase) inhibitor, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent, a ferroptosis inhibitor, a geroprotector, an antioxidant, an antibacterial agent, an antineoplastic agent, an antifungal agent, an angiogenesis inhibitor, a radical scavenger, a hormone antagonist, a prostaglandin antagonist, an EC 1.13.11.31 (arachidonate 12-lipoxygenase) inhibitor, an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an anti-inflammatory agent, an apoptosis inducer, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a plant metabolite. It is a conjugate acid of a baicalein(1-).

CAS Number491-67-8
PubChem CID5281605
IUPAC Name5,6,7-trihydroxy-2-phenylchromen-4-one
Molecular FormulaC15H10O5
Molecular Weight270.24
XLogP1.7
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity412
SMILES
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
InChI
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
InChIKey
FXNFHKRTJBSTCS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Baicalein
CAS: 491-67-8
CID: 5281605
Formula: C15H10O5
MW: 270.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.24
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass270.05282342
Monoisotopic Mass270.05282342
Topological Polar Surface Area87 Ų
Heavy Atom Count20
Formal Charge0
Complexity412
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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