Identification
- Generic Name
- Tricetin
- DrugBank Accession Number
- DB08230
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Tricetin (DB08230)
- 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
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase pim-1 Not Available Humans - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- External Links
- Human Metabolome Database
- HMDB0029620
- KEGG Compound
- C10192
- PubChem Compound
- 5281701
- PubChem Substance
- 99444701
- ChemSpider
- 4445018
- BindingDB
- 26656
- 1994358
- ChEBI
- 507499
- ChEMBL
- CHEMBL247484
- ZINC
- ZINC000013520048
- PDBe Ligand
- MYF
- Wikipedia
- Tricetin
- PDB Entries
- 2o65
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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
Property Value Source Water Solubility 0.184 mg/mL ALOGPS logP 2.29 ALOGPS logP 2.1 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 6.57 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.45 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 76.88 m3·mol-1 Chemaxon Polarizability 28.66 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.965 Blood Brain Barrier - 0.5711 Caco-2 permeable - 0.8957 P-glycoprotein substrate Substrate 0.5629 P-glycoprotein inhibitor I Non-inhibitor 0.9297 P-glycoprotein inhibitor II Non-inhibitor 0.8382 Renal organic cation transporter Non-inhibitor 0.931 CYP450 2C9 substrate Non-substrate 0.7898 CYP450 2D6 substrate Non-substrate 0.9116 CYP450 3A4 substrate Non-substrate 0.653 CYP450 1A2 substrate Inhibitor 0.9106 CYP450 2C9 inhibitor Non-inhibitor 0.5823 CYP450 2D6 inhibitor Non-inhibitor 0.9287 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Inhibitor 0.6951 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5822 Ames test Non AMES toxic 0.722 Carcinogenicity Non-carcinogens 0.945 Biodegradation Not ready biodegradable 0.8672 Rat acute toxicity 3.0200 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9781 hERG inhibition (predictor II) Non-inhibitor 0.8161
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 182.2820845 predictedDarkChem Lite v0.1.0 [M-H]- 183.1462845 predictedDarkChem Lite v0.1.0 [M-H]- 182.4224845 predictedDarkChem Lite v0.1.0 [M-H]- 169.53482 predictedDeepCCS 1.0 (2019) [M+H]+ 182.8499845 predictedDarkChem Lite v0.1.0 [M+H]+ 184.7442845 predictedDarkChem Lite v0.1.0 [M+H]+ 183.4559845 predictedDarkChem Lite v0.1.0 [M+H]+ 171.89282 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.3856845 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.3142845 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.0850845 predictedDarkChem Lite v0.1.0 [M+Na]+ 178.54262 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 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 at September 15, 2010 21:29 / Updated at June 12, 2020 16:52