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Showing NP-Card for Bromelains (NP0045474)

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Record Information
Version2.0
Created at2022-03-17 19:20:35 UTC
Updated at2022-03-17 19:20:35 UTC
NP-MRD IDNP0045474
Secondary Accession NumbersNone
Natural Product Identification
Common NameBromelains
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0045474 (Bromelains)


  Mrv0541 08221314522D          

 17 16  0  0  0  0            999 V2000
   -0.4011    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -1.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.0673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -2.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
M  CHG  2  14  -1  17   1
M  END
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3D MOL for NP0045474 (Bromelains)

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3D SDF for NP0045474 (Bromelains)

  Mrv0541 08221314522D          

 17 16  0  0  0  0            999 V2000
   -0.4011    2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -1.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.0673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3338   -0.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -2.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
M  CHG  2  14  -1  17   1
M  END
> <DATABASE_ID>
NP0045474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-]

> <INCHI_IDENTIFIER>
InChI=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_KEY>
QGMRQYFBGABWDR-UHFFFAOYSA-M

> <FORMULA>
C11H17N2NaO3

> <MOLECULAR_WEIGHT>
248.254

> <EXACT_MASS>
248.113687095

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.827140491907613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.6282528553333337

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.062877695474928

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.74036738488091

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9856123745231167

> <JCHEM_POLAR_SURFACE_AREA>
85.08000000000001

> <JCHEM_REFRACTIVITY>
69.1966

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)pyrimidin-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0045474 (Bromelains)
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PDB for NP0045474 (Bromelains)
HEADER    PROTEIN                                 22-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4    7                                                       
CONECT    7    3    6   11                                                  
CONECT    8   11   12   14                                                  
CONECT    9   11   13   15                                                  
CONECT   10   12   13   16                                                  
CONECT   11    5    7    8    9                                             
CONECT   12    8   10                                                       
CONECT   13    9   10                                                       
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

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3D PDB for NP0045474 (Bromelains)
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SMILES for NP0045474 (Bromelains)
[Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-]
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INCHI for NP0045474 (Bromelains)
InChI=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
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Synonyms
ValueSource
Nembutal sodiumKegg
Monosodium salt pentobarbitalMeSH
PentobarbitalMeSH
PentobarbitoneMeSH
SagatalMeSH
DiabutalMeSH
MebubarbitalMeSH
NembutalMeSH
MebumalMeSH
EtaminalMeSH
EthaminalMeSH
Pentobarbital, monosodium saltMeSH
Chemical FormulaC11H17N2NaO3
Average Mass248.2540 Da
Monoisotopic Mass248.11369 Da
IUPAC Namesodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)-2,5-dihydropyrimidin-4-olate
Traditional Namesodium 5-ethyl-6-hydroxy-2-oxo-5-(pentan-2-yl)pyrimidin-4-olate
CAS Registry Number9001-00-7
SMILES
[Na+].CCCC(C)C1(CC)C(O)=NC(=O)N=C1[O-]
InChI Identifier
InChI=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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ananas comosusFooDB
Chemical Taxonomy
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT000442  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001083  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07423  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromelain  
METLIN IDNot Available
PubChem Compound5982  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available