NAV

Phlorizin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Phlorizin
DrugBank Accession Number
DB16771
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 436.413
Monoisotopic: 436.136946973
Chemical Formula
C21H24O10
Synonyms
  • Floridzin
  • Phloretin 2'-glucoside
  • Phlorhizin
  • Phloridzin
  • Phloridzosid
  • Phlorizoside
  • Phlorrhizen
  • Phlorrhizin
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
CU9S17279X
CAS number
60-81-1
InChI Key
IOUVKUPGCMBWBT-QNDFHXLGSA-N
InChI
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
IUPAC Name
1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(4-hydroxyphenyl)propan-1-one
SMILES
OC[C@H]1O[C@@H](OC2=C(C(=O)CCC3=CC=C(O)C=C3)C(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0036634
KEGG Compound
C01604
ChemSpider
16498836
BindingDB
20875
RxNav
1362735
ChEBI
8113
ChEMBL
CHEMBL245067
ZINC
ZINC000003875408
PDBe Ligand
LN9
Wikipedia
Phlorizin
PDB Entries
8hin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.21 mg/mLALOGPS
logP0.44ALOGPS
logP0.98Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.87Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area177.14 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity105.85 m3·mol-1Chemaxon
Polarizability42.49 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lg1-0932300000-4cb1272d2db063655d99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0238900000-ee8a20df96ca631c5fc4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pbi-0920000000-7533cff4639e697a9f47
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-1945200000-98998e61b4c5e2545638
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n3-4921100000-405a4ef36f44f75725a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00xu-2911000000-8e2150eb2671f3f53eb3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.1526291
predicted
DarkChem Lite v0.1.0
[M-H]-213.6128291
predicted
DarkChem Lite v0.1.0
[M-H]-214.4584291
predicted
DarkChem Lite v0.1.0
[M-H]-188.28603
predicted
DeepCCS 1.0 (2019)
[M+H]+210.0680291
predicted
DarkChem Lite v0.1.0
[M+H]+211.8088291
predicted
DarkChem Lite v0.1.0
[M+H]+211.3884291
predicted
DarkChem Lite v0.1.0
[M+H]+190.68158
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.1674291
predicted
DarkChem Lite v0.1.0
[M+Na]+213.0578291
predicted
DarkChem Lite v0.1.0
[M+Na]+211.8942291
predicted
DarkChem Lite v0.1.0
[M+Na]+196.75809
predicted
DeepCCS 1.0 (2019)

Drug created at March 17, 2022 03:23 / Updated at March 17, 2022 22:25