Vitexin
Star0
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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- Human Metabolome Database
- HMDB0301980
- KEGG Compound
- C01460
- ChemSpider
- 4444098
- BindingDB
- 50362886
- ChEBI
- 16954
- ChEMBL
- CHEMBL487417
- ZINC
- ZINC000004245684
- Wikipedia
- Vitexin
Clinical Trials
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
Property Value Source Water Solubility 1.73 mg/mL ALOGPS logP 0.36 ALOGPS logP -0.051 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 6.17 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 177.14 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 106.03 m3·mol-1 Chemaxon Polarizability 41.11 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0000900000-45924dc1880eee6f18b0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0035900000-bcf8681d2eb4cc093bd0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-0043900000-cea55768e81c51857527 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fl1-0167900000-dc9d4869163ca76a2fa6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-2059200000-7b1852ebe858f6d2e7cb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-06di-4694300000-4ed25a03cc8619223197 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 205.1139434 predictedDarkChem Lite v0.1.0 [M-H]- 208.4824434 predictedDarkChem Lite v0.1.0 [M-H]- 195.16805 predictedDeepCCS 1.0 (2019) [M+H]+ 207.8859434 predictedDarkChem Lite v0.1.0 [M+H]+ 210.4598434 predictedDarkChem Lite v0.1.0 [M+H]+ 197.06378 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.8789434 predictedDarkChem Lite v0.1.0 [M+Na]+ 208.5445434 predictedDarkChem Lite v0.1.0 [M+Na]+ 202.92914 predictedDeepCCS 1.0 (2019)
Drug created at July 18, 2022 19:12 / Updated at December 01, 2022 11:31