Naringin
Star1
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Naringin
- DrugBank Accession Number
- DB16859
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 580.539
Monoisotopic: 580.17920571 - Chemical Formula
- C27H32O14
- Synonyms
- Aurantiin
- Naringoside
- External IDs
- AI3-19008
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
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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
- N7TD9J649B
- CAS number
- 10236-47-2
- InChI Key
- DFPMSGMNTNDNHN-ZPHOTFPESA-N
- InChI
- InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
- IUPAC Name
- (2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
- SMILES
- [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC3=C(C(=O)C[C@H](O3)C3=CC=C(O)C=C3)C(O)=C2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002927
- KEGG Compound
- C09789
- ChemSpider
- 390868
- BindingDB
- 50241582
- 31538
- ChEBI
- 28819
- ChEMBL
- CHEMBL451532
- ZINC
- ZINC000008143604
- PDBe Ligand
- ZWN
- Wikipedia
- Naringin
- PDB Entries
- 8sfu
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 4.06 mg/mL ALOGPS logP -0.24 ALOGPS logP -0.16 Chemaxon logS -2.2 ALOGPS pKa (Strongest Acidic) 8.58 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 225.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 134.3 m3·mol-1 Chemaxon Polarizability 57.39 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 243.1455594 predictedDarkChem Lite v0.1.0 [M-H]- 227.0612091 predictedDarkChem Standard v0.1.0 [M-H]- 239.0360594 predictedDarkChem Lite v0.1.0 [M-H]- 246.2451594 predictedDarkChem Lite v0.1.0 [M-H]- 225.2246 predictedDeepCCS 1.0 (2019) [M+H]+ 241.5512594 predictedDarkChem Lite v0.1.0 [M+H]+ 219.1954221 predictedDarkChem Standard v0.1.0 [M+H]+ 236.5020594 predictedDarkChem Lite v0.1.0 [M+H]+ 245.4038594 predictedDarkChem Lite v0.1.0 [M+H]+ 227.15392 predictedDeepCCS 1.0 (2019) [M+Na]+ 242.3519594 predictedDarkChem Lite v0.1.0 [M+Na]+ 249.0905594 predictedDarkChem Lite v0.1.0 [M+Na]+ 237.8280594 predictedDarkChem Lite v0.1.0 [M+Na]+ 245.5850594 predictedDarkChem Lite v0.1.0 [M+Na]+ 233.22545 predictedDeepCCS 1.0 (2019)
Drug created at July 26, 2022 14:46 / Updated at December 01, 2022 11:31