Integrin (CHEM023213)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:54:24 UTC
Update Date2016-11-09 01:17:39 UTC
Accession NumberCHEM023213
Identification
Common NameIntegrin
ClassSmall Molecule
DescriptionIntegrin is found in fruits. Integrin is a constituent of heartwood of Artocarpus integer (champeduk)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2',4',5-Trihydroxy-7-methoxy-3-prenylflavoneHMDB
Integrin?HMDB
Chemical FormulaC21H20O6
Average Molecular Mass368.380 g/mol
Monoisotopic Mass368.126 g/mol
CAS Registry Number60791-49-3
IUPAC Name2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Traditional Nameintegrin
SMILESCOC1=CC(O)=C2C(=O)C(CC=C(C)C)=C(OC2=C1)C1=C(O)C=C(O)C=C1
InChI IdentifierInChI=1S/C21H20O6/c1-11(2)4-6-15-20(25)19-17(24)9-13(26-3)10-18(19)27-21(15)14-7-5-12(22)8-16(14)23/h4-5,7-10,22-24H,6H2,1-3H3
InChI KeyCTCHDPAJHVDPRN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavones
Direct Parent3-prenylated flavones
Alternative Parents
Substituents
  • 3-prenylated flavone
  • 7-methoxyflavonoid-skeleton
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Heteroaromatic compound
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP3.81ALOGPS
logP4.16ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.99ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity102.94 m³·mol⁻¹ChemAxon
Polarizability38.79 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udu-1129000000-527700be638ccf7018c9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-01b9-1000090000-3d9e6531e3d1eaa98b7eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-f9c0146621541a928c29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02t9-2019000000-e72df4df8b34544e116cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-3391000000-aa0ef5aede901b3b1ef6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-0d19b5cfd2258b239519Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-c79bbffff0a9c0206dcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4966000000-ba56920a3ac850dc2cf9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-c82ef03305a7d347ebd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-c82ef03305a7d347ebd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0945000000-a52e44f5a90efad6ad3fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-b72452bff984d43ed6adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-b72452bff984d43ed6adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-0692000000-ccefd92ded50662bee70Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029486
FooDB IDFDB000618
Phenol Explorer IDNot Available
KNApSAcK IDC00004031
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIntegrin
Chemspider ID24843901
ChEBI IDNot Available
PubChem Compound ID44258291
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Cai W, Niu G, Chen X: Imaging of integrins as biomarkers for tumor angiogenesis. Curr Pharm Des. 2008;14(28):2943-73.
2. Suryakumar G, Kasiganesan H, Balasubramanian S, Kuppuswamy D: Lack of beta3 integrin signaling contributes to calpain-mediated myocardial cell loss in pressure-overloaded myocardium. J Cardiovasc Pharmacol. 2010 Jun;55(6):567-73. doi: 10.1097/FJC.0b013e3181d9f5d4.
3. Feng X, Clark RA, Galanakis D, Tonnesen MG: Fibrin and collagen differentially regulate human dermal microvascular endothelial cell integrins: stabilization of alphav/beta3 mRNA by fibrin1. J Invest Dermatol. 1999 Dec;113(6):913-9.
4. Gorski A, Kardasiewicz H, Wyzgal J, Durlik M: Diminished integrin expression on granulocytes from renal allograft recipients. Arch Immunol Ther Exp (Warsz). 1992;40(1):71-4.
5. Gary DS, Mattson MP: Integrin signaling via the PI3-kinase-Akt pathway increases neuronal resistance to glutamate-induced apoptosis. J Neurochem. 2001 Mar;76(5):1485-96.
6. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.