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

Identification

Generic Name
Chrysin
DrugBank Accession Number
DB15581
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 254.2375
Monoisotopic: 254.057908808
Chemical Formula
C15H10O4
Synonyms
  • 5,7-dihydroxyflavone
  • Galangin flavanone

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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
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Improve decision support & research outcomes with our structured adverse effects data.
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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
3CN01F5ZJ5
CAS number
480-40-0
InChI Key
RTIXKCRFFJGDFG-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
IUPAC Name
5,7-dihydroxy-2-phenyl-4H-chromen-4-one
SMILES
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0036619
KEGG Compound
C10028
ChemSpider
4444926
BindingDB
7461
RxNav
1362888
ChEBI
75095
ChEMBL
CHEMBL117
ZINC
ZINC000003872070
PDBe Ligand
57D
Wikipedia
Chrysin
PDB Entries
3ebo / 4des / 7d38

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 Solubility0.105 mg/mLALOGPS
logP3.44ALOGPS
logP3.01ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.58ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.93 m3·mol-1ChemAxon
Polarizability25.73 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-001i-2839000000-d0964f24f611d1c14e95
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-MSGC-MSsplash10-001i-2839000000-d0964f24f611d1c14e95
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-001i-0619000000-53f48b2cf9bad74e8f65
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-c8a1f1ae722a2b79308a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-191437b0a57325aec07a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-4950000000-f1f4abaafec11c500890
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-4c48fd26f99d65b20cd9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-acfd169c302ecc539f58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1940000000-98ef8f11854760675c83
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 26V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 26V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSNot Available
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0090000000-9cc0f49937b1a8fa0b34
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0090000000-66cd77f4bd910deb0103
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0290000000-10a8a1236031b97efe7a
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0fr6-0920000000-19bbcaf4a2423b2cb49d
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-014m-0900000000-200355de722ac7f96ef7
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0090000000-ac2af4316665e2509d89
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0udi-0190000000-8f5ac4706417c39a2d62
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0gbc-0900000000-d619653decf40895a511
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0a4i-0390000000-eb3159b6ffe6b7c816b2
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-006t-3930000000-3775c8b9ef4bbb0cb352
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0090000000-c8b5dd372a2667398b01
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0090000000-51474f6def417478089c
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0pb9-0390000000-7714d5242e289f4cf35b
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0pb9-0390000000-cc1be988fe6a8fdb3964
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0udi-0290000000-bdd70471bc805c9009b2
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0fr6-0900000000-eee4ea35750adc10ef1b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0090000000-0022eda6b36395539aa7
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0090000000-86ac93258d7fc97c3d18
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0190000000-09e6e41eb79f6983128b
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0pb9-0970000000-b74ac74bad560b466acf
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0900000000-e0021aa944343b0991d3
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0290000000-d284f678dce664f5e0c2
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-0190000000-ffc869f2d97b22fb086d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0udi-0900000000-86cf2c391a8a108a7d3f
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0zfr-0960000000-ef37bd51e9ba7b1a0a8e
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0002-0910000000-c5bd99e6a85bc9e48c19
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0090000000-e2f24ce0a8ed8d9dff4b
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0udi-0095000000-9708c52b30e1037b087e
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0490000000-9b107e74a9a0b050e375
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0190000000-e068eaacbae58eb2d50d
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0090000000-8f600b035b94ba49ae22
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0090000000-887e241c404c0baa6176
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0590000000-093d3e7d3603241d6b00
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0a4i-0590000000-d020c9c05d5046ddf487
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-057i-0290000000-693996ac590a2f01c299
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-057i-0290000000-87b4a1976056423e0356
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0090000000-be3669d01ec284b321fe
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0090000000-e962fe26cb1850dd4526
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0090000000-cbc784454b115a8ec63b
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0090000000-dbf523915c7580e159a3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0090000000-944c9ff564ef9c08658f
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0006-0090000000-b6815ef1f2a33b48282d
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-0059-0090050000-d8c6fbb4934fe6089460
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-003r-0090080000-87196a0bce1151ee0204
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0pb9-0960000000-0751f11d31b06ebbab1a
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-0690000000-5f215ebd8b137fe9ac55

Drug created at December 10, 2019 18:45 / Updated at June 12, 2020 16:53