Vitexin

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

Identification

Generic Name
Vitexin
DrugBank Accession Number
DB16836
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 432.381
Monoisotopic: 432.105646844
Chemical Formula
C21H20O10
Synonyms
  • Apigenin 8-C-glucoside

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
9VP70K75OK
CAS number
3681-93-4
InChI Key
SGEWCQFRYRRZDC-VPRICQMDSA-N
InChI
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0301980
KEGG Compound
C01460
ChemSpider
4444098
BindingDB
50362886
ChEBI
16954
ChEMBL
CHEMBL487417
ZINC
ZINC000004245684
Wikipedia
Vitexin

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 Solubility1.73 mg/mLALOGPS
logP0.36ALOGPS
logP-0.051Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.17Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area177.14 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity106.03 m3·mol-1Chemaxon
Polarizability41.11 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-001i-0000900000-45924dc1880eee6f18b0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0035900000-bcf8681d2eb4cc093bd0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0043900000-cea55768e81c51857527
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fl1-0167900000-dc9d4869163ca76a2fa6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2059200000-7b1852ebe858f6d2e7cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06di-4694300000-4ed25a03cc8619223197
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]-205.1139434
predicted
DarkChem Lite v0.1.0
[M-H]-208.4824434
predicted
DarkChem Lite v0.1.0
[M-H]-195.16805
predicted
DeepCCS 1.0 (2019)
[M+H]+207.8859434
predicted
DarkChem Lite v0.1.0
[M+H]+210.4598434
predicted
DarkChem Lite v0.1.0
[M+H]+197.06378
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.8789434
predicted
DarkChem Lite v0.1.0
[M+Na]+208.5445434
predicted
DarkChem Lite v0.1.0
[M+Na]+202.92914
predicted
DeepCCS 1.0 (2019)

Drug created at July 18, 2022 19:12 / Updated at December 01, 2022 11:31