Hesperidin methylchalcone

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

Identification

Generic Name
Hesperidin methylchalcone
DrugBank Accession Number
DB15943
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 624.592
Monoisotopic: 624.205420459
Chemical Formula
C29H36O15
Synonyms
  • Hesperidin methyl chalcone
External IDs
  • 246-128-2
  • EINECS 246-128-2

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
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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
4T2GVA922X
CAS number
24292-52-2
InChI Key
FDHNLHLOJLLXDH-JIYHLSBYSA-N
InChI
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
IUPAC Name
(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-en-1-one
SMILES
COC1=CC=C(\C=C\C(=O)C2=C(OC)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O)C=C1O

References

General References
Not Available
ChemSpider
4941177
RxNav
72086
ZINC
ZINC000006920436

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 Solubility0.816 mg/mLALOGPS
logP0.28ALOGPS
logP0.32Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)7.14Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count15Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area234.29 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity148.76 m3·mol-1Chemaxon
Polarizability62.16 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-004i-0603926000-f8902eba013390f9204f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0133329000-6888e57e015c8bc66f84
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00os-0954302000-3fcbce52a4df344bfa1f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ec-0293756000-a86a6282cc5fb1fa884e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0171-0915423000-5eef9a6ebabf0627b993
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0792312000-2ddf44f138f74a33ad79
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.37682
predicted
DeepCCS 1.0 (2019)
[M+H]+220.07306
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.38786
predicted
DeepCCS 1.0 (2019)

Drug created at November 25, 2020 21:33 / Updated at November 27, 2020 19:17