Tricetin

Identification

Generic Name
Tricetin
DrugBank Accession Number
DB08230
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 302.2357
Monoisotopic: 302.042652674
Chemical Formula
C15H10O7
Synonyms
  • 3',4',5,5',7-pentahydroxyflavone
  • 5,7,3',4',5'-Pentahydroxyflavone
  • Tricetin
  • Tricetinidin

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not AvailableHumans
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
Adverseeffects
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Flavonoids
Sub Class
Flavones
Direct Parent
Flavones
Alternative Parents
3'-hydroxyflavonoids / 4'-hydroxyflavonoids / 5-hydroxyflavonoids / 7-hydroxyflavonoids / Chromones / Pyrogallols and derivatives / 1-hydroxy-2-unsubstituted benzenoids / Pyranones and derivatives / 1-hydroxy-4-unsubstituted benzenoids / Benzene and substituted derivatives
show 6 more
Substituents
1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / 3'-hydroxyflavonoid / 4'-hydroxyflavonoid / 5-hydroxyflavonoid / 7-hydroxyflavonoid / Aromatic heteropolycyclic compound / Benzenetriol / Benzenoid
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
pentahydroxyflavone (CHEBI:507499) / flavones, Flavones and Flavonols (C10192) / Flavones and Flavonols (LMPK12110847)
Affected organisms
Not Available

Chemical Identifiers

UNII
5627PY99ZO
CAS number
520-31-0
InChI Key
ARSRJFRKVXALTF-UHFFFAOYSA-N
InChI
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
IUPAC Name
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
SMILES
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C(O)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0029620
KEGG Compound
C10192
PubChem Compound
5281701
PubChem Substance
99444701
ChemSpider
4445018
BindingDB
26656
RxNav
1994358
ChEBI
507499
ChEMBL
CHEMBL247484
ZINC
ZINC000013520048
PDBe Ligand
MYF
Wikipedia
Tricetin
PDB Entries
2o65

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.184 mg/mLALOGPS
logP2.29ALOGPS
logP2.1ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)6.57ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity76.88 m3·mol-1ChemAxon
Polarizability28.66 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.965
Blood Brain Barrier-0.5711
Caco-2 permeable-0.8957
P-glycoprotein substrateSubstrate0.5629
P-glycoprotein inhibitor INon-inhibitor0.9297
P-glycoprotein inhibitor IINon-inhibitor0.8382
Renal organic cation transporterNon-inhibitor0.931
CYP450 2C9 substrateNon-substrate0.7898
CYP450 2D6 substrateNon-substrate0.9116
CYP450 3A4 substrateNon-substrate0.653
CYP450 1A2 substrateInhibitor0.9106
CYP450 2C9 inhibitorNon-inhibitor0.5823
CYP450 2D6 inhibitorNon-inhibitor0.9287
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorInhibitor0.6951
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5822
Ames testNon AMES toxic0.722
CarcinogenicityNon-carcinogens0.945
BiodegradationNot ready biodegradable0.8672
Rat acute toxicity3.0200 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9781
hERG inhibition (predictor II)Non-inhibitor0.8161
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 40V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSNot Available
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0198000000-cba95552c614a2f9b7e7
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0udi-0059000000-b7e0731c9dbeb70ddeb1
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0fb9-0922000000-9e56c907be227f02313b
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0fb9-0922000000-44709dc0d0320556b03f
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0udi-0009000000-3dcc5d7fef903a3c09f5
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-0002-0901000000-adca52e8c5d4d614e590
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-001i-0290000000-0f57575f574a95305eb8
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-001i-0290000000-8d5cb27fdf5674bad3d3
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0290000000-2d8433bfc6706f733d6c
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-000i-0290000000-34ded98bef3c50e30b29

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Transcription factor binding
Specific Function
Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
Gene Name
PIM1
Uniprot ID
P11309
Uniprot Name
Serine/threonine-protein kinase pim-1
Molecular Weight
45411.905 Da
References
  1. 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]

Drug created on September 15, 2010 21:29 / Updated on June 12, 2020 16:52