NP-MRD: Showing NP-Card for Lipoxygenase (NP0046711)

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Record Information

Version

2.0

Created at

2022-03-17 20:11:38 UTC

Updated at

2022-03-17 20:11:38 UTC

NP-MRD ID

NP0046711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lipoxygenase

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221502D          

 16 17  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -2.8490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -4.4899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)

> <INCHI_KEY>
CPXGGWXJNQSFEP-UHFFFAOYSA-N

> <FORMULA>
C10H10F3N3

> <MOLECULAR_WEIGHT>
229.2017

> <EXACT_MASS>
229.08268195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.25170742846103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.0048493276666663

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.448564126178653

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
64.245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.152  -8.418   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -4.149  -5.318   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -5.841  -6.689   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -4.471  -8.381   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    3    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine	MeSH
BW-755C	MeSH
BW 755C	MeSH

Chemical Formula

C₁₀H₁₀F₃N₃

Average Mass

229.2017 Da

Monoisotopic Mass

229.08268 Da

IUPAC Name

1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine

Traditional Name

1-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-amine

CAS Registry Number

Not Available

SMILES

NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)

InChI Key

CPXGGWXJNQSFEP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Imidolactam
Pyrazoline
Carboxylic acid amidrazone
Amidine
Hydrazone
Azacycle
Organoheterocyclic compound
Alkyl fluoride
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.02	ALOGPS
logP	2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.24 m³·mol⁻¹	ChemAxon
Polarizability	20.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB005596

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lipoxygenase

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lipoxygenase (NP0046711)

MOL for NP0046711 (Lipoxygenase)

3D MOL for NP0046711 (Lipoxygenase)

3D SDF for NP0046711 (Lipoxygenase)

3D-SDF for NP0046711 (Lipoxygenase)

PDB for NP0046711 (Lipoxygenase)

3D PDB for NP0046711 (Lipoxygenase)

SMILES for NP0046711 (Lipoxygenase)

INCHI for NP0046711 (Lipoxygenase)

Structure for NP0046711 (Lipoxygenase)

3D Structure for NP0046711 (Lipoxygenase)