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Showing NP-Card for 2-trans-8-trans-Piperamide-C-9-2 (NP0046937)

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Record Information
Version2.0
Created at2022-03-17 20:31:58 UTC
Updated at2022-03-17 20:31:58 UTC
NP-MRD IDNP0046937
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-trans-8-trans-Piperamide-C-9-2
Description 2-trans-8-trans-Piperamide-C-9-2 is found in Piper mullesua, Piper nigrum and Piper sarmentosum.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)


  Mrv0541 02241212542D          

 24 26  0  0  0  0            999 V2000
    7.5638    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    4.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    4.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    3.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    5.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  1  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
Download

3D MOL for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)

Download
3D SDF for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)

  Mrv0541 02241212542D          

 24 26  0  0  0  0            999 V2000
    7.5638    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    4.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    4.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    3.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    5.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  2 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  1  1  0  0  0  0
  1 24  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C(\C=C\CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+

> <INCHI_KEY>
BYKNKNBUHGFXQF-NXZHAISVSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.594227410428225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.111017045333334

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1718108996643624

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
96.706

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)
Download
PDB for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)
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      14.119   8.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.450   8.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.116   7.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.116   6.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.782   5.405   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.551   6.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.016   5.699   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.921   6.945   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.016   8.191   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.551   7.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.782   8.485   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.607   8.087   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.804   9.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.095   8.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.696   6.730   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.159   6.649   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.783   7.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.117   8.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.451   7.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.784   8.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.118   7.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.452   8.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.786   7.715   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.918  10.012   0.000  0.00  0.00           O+0
CONECT    1   12   23   24                                                  
CONECT    2    3   17                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
CONECT   12    1   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    1                                                       
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

Download
3D PDB for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)
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SMILES for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)
O=C(\C=C\CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
Download
INCHI for NP0046937 (2-trans-8-trans-Piperamide-C-9-2)
InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H25NO3
Average Mass327.4174 Da
Monoisotopic Mass327.18344 Da
IUPAC Name(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one
Traditional Name(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,8-dien-1-one
CAS Registry NumberNot Available
SMILES
O=C(\C=C\CCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1
InChI Identifier
InChI=1S/C20H25NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5-6,9-12,15H,1-4,7-8,13-14,16H2/b9-5+,10-6+
InChI KeyBYKNKNBUHGFXQF-NXZHAISVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Piper mullesuaLOTUS Database
Piper nigrumLOTUS Database
Piper nigrum L.FooDB
Piper sarmentosumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzodioxoles  
Sub ClassNot Available
Direct ParentBenzodioxoles  
Alternative Parents
Substituents
  • Benzodioxole
    • 

  • N-acylpyrrolidine
    • 

  • Styrene
    • 

  • Benzenoid
    • 

  • Pyrrolidine
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP4.49ALOGPS
logP4.11ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity96.71 m³·mol⁻¹ChemAxon
Polarizability38.59 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006604  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14162526  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available