NP-MRD: Showing NP-Card for 1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine (NP0327730)

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Record Information

Version

2.0

Created at

2022-09-12 10:34:25 UTC

Updated at

2022-09-12 10:34:26 UTC

NP-MRD ID

NP0327730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine

Description

Nigramide G 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. 1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine is found in Piper nigrum. Based on a literature review very few articles have been published on Nigramide G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212342D          

 41 47  0  0  1  0            999 V2000
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3376    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8527    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7420    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 19 23  1  0  0  0  0
 16 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
M  END

     RDKit          3D

 79 85  0  0  0  0  0  0  0  0999 V2000
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   -0.9964   -2.9524    1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -4.0074    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1839   -5.4692    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -4.4217    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -3.1687    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -4.9209    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1635   -6.3251    1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5906    2.5078    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260    2.1314    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    1.0410   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
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 12  7  1  0
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 23 59  1  0
M  END


  Mrv1652309122212342D          

 41 47  0  0  1  0            999 V2000
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 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  1  0  0  0  0
 19 23  1  0  0  0  0
 16 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C([C@H]1[C@H](CCC2=CC=C3OCOC3=C2)[C@@H](C=C[C@@H]1C1=CC=C2OCOC2=C1)C(=O)N1CCCCC1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2/t24-,25-,26-,31-/m1/s1

> <INCHI_KEY>
CFMGHURNJYGOCF-YSRRZRNESA-N

> <FORMULA>
C33H38N2O6

> <MOLECULAR_WEIGHT>
558.675

> <EXACT_MASS>
558.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.040569298298806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R,4S,5S,6R)-4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine

> <JCHEM_LOGP>
4.265212397000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6891611641366133

> <JCHEM_POLAR_SURFACE_AREA>
77.54

> <JCHEM_REFRACTIVITY>
154.13959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,4S,5S,6R)-4-(2H-1,3-benzodioxol-5-yl)-6-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.593   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.927   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.927   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.593   4.383   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.392   4.089   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.297   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.392   1.597   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.926   1.303   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      10.259   1.303   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.098  -0.229   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.591  -0.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.821   0.785   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.852   1.929   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       8.925   8.233   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17   24                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   16    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   27                                                       
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36    2   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈N₂O₆

Average Mass

558.6750 Da

Monoisotopic Mass

558.27299 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O=C([C@H]1[C@H](CCC2=CC=C3OCOC3=C2)[C@@H](C=C[C@@H]1C1=CC=C2OCOC2=C1)C(=O)N1CCCCC1)N1CCCC1

InChI Identifier

InChI=1S/C33H38N2O6/c36-32(34-14-2-1-3-15-34)26-11-10-24(23-8-13-28-30(19-23)41-21-39-28)31(33(37)35-16-4-5-17-35)25(26)9-6-22-7-12-27-29(18-22)40-20-38-27/h7-8,10-13,18-19,24-26,31H,1-6,9,14-17,20-21H2/t24-,25-,26-,31-/m1/s1

InChI Key

CFMGHURNJYGOCF-YSRRZRNESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper nigrum	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
N-acylpyrrolidine
Piperidine
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057586

Chemspider ID

9960944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11786264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine (NP0327730)

MOL for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

3D MOL for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

3D SDF for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

3D-SDF for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

PDB for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

3D PDB for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

SMILES for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

INCHI for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

Structure for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)

3D Structure for NP0327730 (1-[(1r,4s,5s,6r)-4-(2h-1,3-benzodioxol-5-yl)-6-[2-(2h-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)cyclohex-2-ene-1-carbonyl]piperidine)