Naringin

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 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
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
Human Metabolome Database
HMDB0002927
KEGG Compound
C09789
ChemSpider
390868
BindingDB
50241582
RxNav
31538
ChEBI
28819
ChEMBL
CHEMBL451532
ZINC
ZINC000008143604
PDBe Ligand
ZWN
Wikipedia
Naringin
PDB Entries
8sfu

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 Solubility4.06 mg/mLALOGPS
logP-0.24ALOGPS
logP-0.16Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.58Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area225.06 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity134.3 m3·mol-1Chemaxon
Polarizability57.39 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-03e9-0031690000-1470b3d4520a0c71ea10
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0011390000-65f83dfbef5445b59f0b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qi-1900650000-461a01797cc2d6fe80d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0230-0300960000-6000d0cca1d491ea4a2f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03l3-7602930000-93dbd02aec3b1df570fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-1940550000-a16a3607960bd70f15c2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-243.1455594
predicted
DarkChem Lite v0.1.0
[M-H]-227.0612091
predicted
DarkChem Standard v0.1.0
[M-H]-239.0360594
predicted
DarkChem Lite v0.1.0
[M-H]-246.2451594
predicted
DarkChem Lite v0.1.0
[M-H]-225.2246
predicted
DeepCCS 1.0 (2019)
[M+H]+241.5512594
predicted
DarkChem Lite v0.1.0
[M+H]+219.1954221
predicted
DarkChem Standard v0.1.0
[M+H]+236.5020594
predicted
DarkChem Lite v0.1.0
[M+H]+245.4038594
predicted
DarkChem Lite v0.1.0
[M+H]+227.15392
predicted
DeepCCS 1.0 (2019)
[M+Na]+242.3519594
predicted
DarkChem Lite v0.1.0
[M+Na]+249.0905594
predicted
DarkChem Lite v0.1.0
[M+Na]+237.8280594
predicted
DarkChem Lite v0.1.0
[M+Na]+245.5850594
predicted
DarkChem Lite v0.1.0
[M+Na]+233.22545
predicted
DeepCCS 1.0 (2019)

Drug created at July 26, 2022 14:46 / Updated at December 01, 2022 11:31