Identification
- Generic Name
- Daidzin
- DrugBank Accession Number
- DB02115
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Daidzin (DB02115)
- Weight
- Average: 416.3781
Monoisotopic: 416.110732238 - Chemical Formula
- C21H20O9
- Synonyms
- 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one
- Daidzein 7-glucoside
- daidzein 7-O-beta-D-glucoside
- Daidzein 7-O-glucoside
- daidzein 7-O-β-D-glucoside
- Daidzoside
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAldehyde dehydrogenase, mitochondrial Not Available Humans - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbemaciclib Daidzin may decrease the excretion rate of Abemaciclib which could result in a higher serum level. Afatinib Daidzin may decrease the excretion rate of Afatinib which could result in a higher serum level. Allopurinol Daidzin may decrease the excretion rate of Allopurinol which could result in a higher serum level. Alpelisib The serum concentration of Alpelisib can be increased when it is combined with Daidzin. Apixaban Daidzin may decrease the excretion rate of Apixaban which could result in a higher serum level. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Isoflavonoids
- Sub Class
- Isoflavonoid O-glycosides
- Direct Parent
- Isoflavonoid O-glycosides
- Alternative Parents
- Isoflavones / Phenolic glycosides / Hexoses / Chromones / O-glycosyl compounds / Pyranones and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Oxanes / Benzene and substituted derivatives / Heteroaromatic compounds show 7 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Acetal / Alcohol / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromone / Glycosyl compound / Heteroaromatic compound show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- beta-D-glucoside, monosaccharide derivative, hydroxyisoflavone, glycosyloxyisoflavone (CHEBI:42202) / isoflavones, Isoflavonoids (C10216)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4R2X91A5M5
- CAS number
- 552-66-9
- InChI Key
- KYQZWONCHDNPDP-QNDFHXLGSA-N
- InChI
- InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
- IUPAC Name
- 3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- SMILES
- [H][C@]1(CO)O[C@@]([H])(OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033991
- KEGG Compound
- C10216
- PubChem Compound
- 107971
- PubChem Substance
- 46505206
- ChemSpider
- 97088
- BindingDB
- 50409029
- ChEBI
- 42202
- ChEMBL
- CHEMBL486422
- ZINC
- ZINC000004098610
- PDBe Ligand
- DZN
- Wikipedia
- Daidzin
- PDB Entries
- 2vle
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.661 mg/mL ALOGPS logP 0.71 ALOGPS logP 0.46 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 8.96 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 145.91 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 101.85 m3·mol-1 Chemaxon Polarizability 41.25 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7855 Blood Brain Barrier - 0.6975 Caco-2 permeable - 0.9398 P-glycoprotein substrate Substrate 0.5905 P-glycoprotein inhibitor I Non-inhibitor 0.8782 P-glycoprotein inhibitor II Non-inhibitor 0.7968 Renal organic cation transporter Non-inhibitor 0.8921 CYP450 2C9 substrate Non-substrate 0.8116 CYP450 2D6 substrate Non-substrate 0.8923 CYP450 3A4 substrate Non-substrate 0.6035 CYP450 1A2 substrate Non-inhibitor 0.9084 CYP450 2C9 inhibitor Non-inhibitor 0.9296 CYP450 2D6 inhibitor Non-inhibitor 0.9513 CYP450 2C19 inhibitor Non-inhibitor 0.9289 CYP450 3A4 inhibitor Non-inhibitor 0.9193 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7728 Ames test AMES toxic 0.5776 Carcinogenicity Non-carcinogens 0.9589 Biodegradation Not ready biodegradable 0.6259 Rat acute toxicity 2.3869 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9813 hERG inhibition (predictor II) Non-inhibitor 0.6865
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.6254862 predictedDarkChem Lite v0.1.0 [M-H]- 212.8282862 predictedDarkChem Lite v0.1.0 [M-H]- 187.81468 predictedDeepCCS 1.0 (2019) [M+H]+ 216.6058862 predictedDarkChem Lite v0.1.0 [M+H]+ 214.1852862 predictedDarkChem Lite v0.1.0 [M+H]+ 190.21025 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.7811862 predictedDarkChem Lite v0.1.0 [M+Na]+ 213.6632862 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.13573 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Electron carrier activity
- Specific Function
- Not Available
- Gene Name
- ALDH2
- Uniprot ID
- P05091
- Uniprot Name
- Aldehyde dehydrogenase, mitochondrial
- Molecular Weight
- 56380.93 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Transporters
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- Actions
- Inhibitor
- General Function
- Xenobiotic-transporting atpase activity
- Specific Function
- High-capacity urate exporter functioning in both renal and extrarenal urate excretion. Plays a role in porphyrin homeostasis as it is able to mediates the export of protoporhyrin IX (PPIX) both fro...
- Gene Name
- ABCG2
- Uniprot ID
- Q9UNQ0
- Uniprot Name
- ATP-binding cassette sub-family G member 2
- Molecular Weight
- 72313.47 Da
References
- Perez M, Real R, Mendoza G, Merino G, Prieto JG, Alvarez AI: Milk secretion of nitrofurantoin, as a specific BCRP/ABCG2 substrate, in assaf sheep: modulation by isoflavones. J Vet Pharmacol Ther. 2009 Oct;32(5):498-502. doi: 10.1111/j.1365-2885.2008.01050.x. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52