Record Information
Version1.0
Creation date2010-04-08 22:04:49 UTC
Update date2018-01-23 18:47:47 UTC
Primary IDFDB001083
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBromelains
DescriptionEnzymes occurring in pineapple juice (Ananas sativus); used in tenderising meat and chill-proofing beer [DFC] Along with papain, bromelain is one of the most popular substances to use for meat tenderizing.; Bromelain can refer to one of two protease enzymes extracted from the plant family Bromeliaceae, or it can refer to a combination of those enzymes along with other compounds produced in an extract. [BioSpider]. Bromelains is found in pineapple and fruits.
CAS Number9001-00-7
Structure
Thumb
Synonyms
SynonymSource
Nembutal sodiumKegg
Monosodium salt pentobarbitalMeSH
PentobarbitalMeSH
PentobarbitoneMeSH
SagatalMeSH
DiabutalMeSH
MebubarbitalMeSH
NembutalMeSH
MebumalMeSH
EtaminalMeSH
EthaminalMeSH
Pentobarbital, monosodium saltMeSH
Ananasedb_source
Bromelasedb_source
E.C. 3.4.22.32 (stem bromelain)db_source
E.C. 3.4.22.33 (fruit bromelain)db_source
Extranasedb_source
Inflamendb_source
Traumanasedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.22ALOGPS
logP2.63ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)5.74ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.08 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.2 m³·mol⁻¹ChemAxon
Polarizability22.83 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H17N2NaO3
IUPAC namesodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate
InChI IdentifierInChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChI KeyQGMRQYFBGABWDR-UHFFFAOYSA-M
Isomeric SMILES[Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-]
Average Molecular Weight248.254
Monoisotopic Molecular Weight248.113687095
Classification
Description belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentBarbituric acid derivatives
Alternative Parents
Substituents
  • Barbiturate
  • N-acyl urea
  • Ureide
  • 1,3-diazinane
  • Dicarboximide
  • Carbonic acid derivative
  • Carboxylic acid derivative
  • Azacycle
  • Carbene-type 1,3-dipolar compound
  • Organic 1,3-dipolar compound
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic salt
  • Organic sodium salt
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-7190000000-eec15e20d0a156e71f22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052g-9770000000-bd1aa3d56755cce16058View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-27b3b12bd8afcfd82dedView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000w-3590000000-c300861382ca87b5ed29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9300000000-5e32d57457c911eb7d06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-5a466fde2779164bb06aView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBSM70-H:BSM70-H
EAFUS ID365
Dr. Duke IDBROMELIN|BROMELAIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDBromelains
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
analgesic35480 An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms.DUKE
anorectic50780 An agent which regulates the physiologic mechanisms that control the appetite and food intake.DUKE
anti aggregantDUKE
anti anginal52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti appetant50780 An agent which regulates the physiologic mechanisms that control the appetite and food intake.DUKE
anti arthritic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti bacterial33282 A substance that kills or slows the growth of bacteria.DUKE
anti bronchitic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti cellulitic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti dysmenorrheic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti dyspeptic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti ecchymoticDUKE
anti edemicDUKE
anti episiotomicDUKE
anti infective52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
anti leukemic35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti metastatic35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti plaqueDUKE
anti pneumonic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti proliferantDUKE
anti prostaglandin49020 A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.DUKE
anti radiationDUKE
anti sclerodermic50177 A drug used to treat or prevent skin disorders or for the routine care of skin.DUKE
anti sinusiticDUKE
anti spasmodic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti thrombophlebitic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti thrombotic50248 Drug that acts on blood and blood-forming organs and those that affect the hemostatic system.DUKE
antitumor35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti tussive52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti ulcer49201 One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.DUKE
chemopreventive35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
chitinolyticDUKE
chitosanolyticDUKE
differentiatorDUKE
digestiveDUKE
emeticDUKE
fibrinolyticDUKE
hypotensiveDUKE
laxative50503 An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic.DUKE
lipolyticDUKE
mucolytic77034 A compound that alters the structure of mucus so as to decrease its viscosity and thereby facilitate its removal by ciliary action and expectoration. Compare with antitussives, which suppress the cough reflex, and expectorants, which are considered to increase the volume of secretions in the respiratory tract, so facilitating their removal by ciliary action and coughing.DUKE
myorelaxantDUKE
nematicide25491 A substance used to destroy pests of the phylum Nematoda (roundworms).DUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
proliferantDUKE
prostaglandin-synthetase inhibitor23924 A compound or agent that combines with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.DUKE
proteolyticDUKE
vermifuge25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
vulnerary73336 A drug used in treating and healing of wounds.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).