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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 19:54:25 UTC
Update Date2021-09-24 19:54:26 UTC
HMDB IDHMDB0304848
Secondary Accession NumbersNone
Metabolite Identification
Common NameUmbralisib
DescriptionUmbralisib, also known as ukoniq, belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Based on a literature review very few articles have been published on Umbralisib.
Structure
Thumb
Synonyms
ValueSource
UkoniqMeSH
Chemical FormulaC31H24F3N5O3
Average Molecular Weight571.56
Monoisotopic Molecular Weight571.183124142
IUPAC Name2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one
Traditional Name2-[(1S)-1-[4-amino-3-(3-fluoro-4-isopropoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CAS Registry NumberNot Available
SMILES
CC(C)OC1=C(F)C=C(C=C1)C1=NN([C@@H](C)C2=C(C3=CC=CC(F)=C3)C(=O)C3=CC(F)=CC=C3O2)C2=C1C(N)=NC=N2
InChI Identifier
InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1
InChI KeyIUVCFHHAEHNCFT-INIZCTEOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Isoflavone
  • Chromone
  • Phenylpyrazole
  • Benzopyran
  • 1-benzopyran
  • Pyrazolo[3,4-d]pyrimidine
  • Pyrazolopyrimidine
  • Phenoxy compound
  • Phenol ether
  • Aminopyrimidine
  • Alkyl aryl ether
  • Fluorobenzene
  • Halobenzene
  • Pyranone
  • Imidolactam
  • Benzenoid
  • Pyran
  • Aryl fluoride
  • Pyrimidine
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyrazole
  • Azole
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Azacycle
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Amine
  • Primary amine
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.2ALOGPS
logP6.13ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)19.68ChemAxon
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area105.15 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity163.22 m³·mol⁻¹ChemAxon
Polarizability56.6 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+234.27732859911
AllCCS[M+H-H2O]+232.72932859911
AllCCS[M+Na]+236.07832859911
AllCCS[M+NH4]+235.68132859911
AllCCS[M-H]-217.01232859911
AllCCS[M+Na-2H]-217.48432859911
AllCCS[M+HCOO]-218.16932859911
DeepCCS[M+H]+234.9130932474
DeepCCS[M-H]-233.08530932474
DeepCCS[M-2H]-266.32830932474
DeepCCS[M+Na]+240.51630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Umbralisib,1TMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C)=C23)C=C1F4558.6Semi standard non polar33892256
Umbralisib,1TMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C)=C23)C=C1F4117.1Standard non polar33892256
Umbralisib,1TMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C)=C23)C=C1F5603.6Standard polar33892256
Umbralisib,2TMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C23)C=C1F4420.0Semi standard non polar33892256
Umbralisib,2TMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C23)C=C1F3980.1Standard non polar33892256
Umbralisib,2TMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C)[Si](C)(C)C)=C23)C=C1F5163.3Standard polar33892256
Umbralisib,1TBDMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C(C)(C)C)=C23)C=C1F4685.9Semi standard non polar33892256
Umbralisib,1TBDMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C(C)(C)C)=C23)C=C1F4240.2Standard non polar33892256
Umbralisib,1TBDMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N[Si](C)(C)C(C)(C)C)=C23)C=C1F5613.5Standard polar33892256
Umbralisib,2TBDMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C23)C=C1F4739.2Semi standard non polar33892256
Umbralisib,2TBDMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C23)C=C1F4348.9Standard non polar33892256
Umbralisib,2TBDMS,isomer #1CC(C)OC1=CC=C(C2=NN([C@@H](C)C3=C(C4=CC=CC(F)=C4)C(=O)C4=CC(F)=CC=C4O3)C3=NC=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C23)C=C1F5186.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbralisib 10V, Positive-QTOFsplash10-00dr-0050090000-0f5b3a95d0056939d8e62021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbralisib 20V, Positive-QTOFsplash10-008d-0090070000-38df13bc4043c7706cb02021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbralisib 40V, Positive-QTOFsplash10-0076-0190020000-8cb781470bc09da62ae52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbralisib 10V, Negative-QTOFsplash10-00di-0000090000-af22f110ee792fc687d52021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbralisib 20V, Negative-QTOFsplash10-006x-0090020000-ce439ee189c35b7b620c2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Umbralisib 40V, Negative-QTOFsplash10-0a4i-0090230000-bce9126aac8f5bc11a332021-10-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34979945
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72950888
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available