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Showing NP-Card for Norhygrine (NP0046981)

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Record Information
Version2.0
Created at2022-03-17 20:32:40 UTC
Updated at2022-03-17 20:32:40 UTC
NP-MRD IDNP0046981
Secondary Accession NumbersNone
Natural Product Identification
Common NameNorhygrine
Description Norhygrine is found in Hyoscyamus albus , Hyoscyamus boveanus, Hyoscyamus desertorum, Hyoscyamus muticus , Nierembergia hippomanica, Nierembergia linariifolia, Sedum farinosum, Sedum japonicum and Sedum multiceps.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046981 (Norhygrine)


  Mrv0541 02241223312D          

  9  9  0  0  0  0            999 V2000
    1.6923    0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0046981 (Norhygrine)

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3D SDF for NP0046981 (Norhygrine)

  Mrv0541 02241223312D          

  9  9  0  0  0  0            999 V2000
    1.6923    0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3

> <INCHI_KEY>
ZAJDAGLJUKMNJL-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.529246016118968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrrolidin-2-yl)propan-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.3173076323333333

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52600895511009

> <JCHEM_PKA_STRONGEST_BASIC>
10.794520447702366

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
36.2397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidin-2-yl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046981 (Norhygrine)
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PDB for NP0046981 (Norhygrine)
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  O   UNK     0       3.159   0.307   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.154   2.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.617   0.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.847  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.617  -2.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.159  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.159   0.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.772   0.461   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0046981 (Norhygrine)
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SMILES for NP0046981 (Norhygrine)
CC(=O)CC1CCCN1
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INCHI for NP0046981 (Norhygrine)
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3
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SynonymsNot Available
Chemical FormulaC7H13NO
Average Mass127.1842 Da
Monoisotopic Mass127.09971 Da
IUPAC Name1-(pyrrolidin-2-yl)propan-2-one
Traditional Name1-(pyrrolidin-2-yl)propan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)CC1CCCN1
InChI Identifier
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3
InChI KeyZAJDAGLJUKMNJL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hyoscyamus albusPlant
Hyoscyamus boveanusPlant
Hyoscyamus desertorumPlant
Hyoscyamus muticusPlant
Nierembergia hippomanicaPlant
Nierembergia linariifoliaLOTUS Database
Punica granatumFooDB
Sedum farinosumLOTUS Database
Sedum japonicumLOTUS Database
Sedum multicepsLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentBeta-amino ketones  
Alternative Parents
Substituents
  • Beta-aminoketone
    • 

  • Pyrrolidine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP0.15ALOGPS
logP0.32ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)10.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.24 m³·mol⁻¹ChemAxon
Polarizability14.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006801  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45085262  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available