NP-MRD: Showing NP-Card for n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid (NP0190966)

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Record Information

Version

2.0

Created at

2022-09-04 07:44:56 UTC

Updated at

2022-09-04 07:44:56 UTC

NP-MRD ID

NP0190966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

Description

N-[(2S)-1-[(11R,12S,13R)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]Tetradeca-1,3(7),8-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid is found in Aglaia edulis. Based on a literature review very few articles have been published on N-[(2S)-1-[(11R,12S,13R)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]Tetradeca-1,3(7),8-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209442D          

 49 54  0  0  1  0            999 V2000
    6.3894   -1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -0.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6568   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7193    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7066    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3566    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    1.9288    0.0000 C   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
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  3  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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   -3.1133   -1.7282   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 89  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 27 72  1  0
 27 73  1  0
 20 68  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 36 77  1  0
 37 78  1  0
 40 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  0
M  END


  Mrv1652309042209442D          

 49 54  0  0  1  0            999 V2000
    6.3894   -1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1968   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -0.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807   -0.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6568   -0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7366    0.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    1.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    1.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7193    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    3.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    3.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    0.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    1.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    3.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    3.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    3.3866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3279    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    3.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    4.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    4.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    5.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    5.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    6.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    7.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    5.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816    2.6433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7066    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    2.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    1.9288    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  4  0  0  0
  5  7  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 30 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@](OC2=C(C(OC)=C3OCOC3=C2)C1=O)(C(=O)OC)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O10/c1-6-21(2)34(41)38-27-13-10-18-39(27)35(42)29-30(22-11-8-7-9-12-22)37(36(43)46-5,23-14-16-24(44-3)17-15-23)49-25-19-26-32(48-20-47-26)33(45-4)28(25)31(29)40/h7-9,11-12,14-17,19,21,27,29-30H,6,10,13,18,20H2,1-5H3,(H,38,41)/t21?,27-,29+,30+,37-/m0/s1

> <INCHI_KEY>
OCAUDZRWYYOTLH-BNBJPDASSA-N

> <FORMULA>
C37H40N2O10

> <MOLECULAR_WEIGHT>
672.731

> <EXACT_MASS>
672.268295496

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.57800481233056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-1-[(11R,12S,13R)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

> <JCHEM_LOGP>
5.450777646666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.110434457442963

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988175582664722

> <JCHEM_PKA_STRONGEST_BASIC>
1.4059699599744417

> <JCHEM_POLAR_SURFACE_AREA>
142.42

> <JCHEM_REFRACTIVITY>
176.26949999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-[(11R,12S,13R)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      11.927  -3.420   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.390  -3.328   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.701  -1.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.549  -0.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.163  -1.858   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.315  -3.143   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       7.475  -0.481   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.937  -0.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.959  -1.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.526  -1.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.618   0.522   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.108   0.909   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.671   2.343   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.194   2.572   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.711   3.547   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.209   3.204   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.867   1.703   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.005   4.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.005   5.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.672   6.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.662   5.704   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.662   4.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.672   3.394   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.672   1.854   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.662   1.084   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.127   3.688   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.032   4.934   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.127   6.180   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.209   6.664   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.711   6.322   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.212   6.664   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.741   6.848   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.666   8.136   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.167   8.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.711   7.862   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.377   8.632   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.377  10.172   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.711  10.942   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.711  12.482   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.044  13.252   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.044  10.172   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.044   8.632   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.379   4.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.919   4.934   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.689   6.268   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.229   6.268   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.999   4.934   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.229   3.600   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.689   3.600   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   43                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21                                                       
CONECT   29   19   30                                                       
CONECT   30   29   31   35   43                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   35                                                       
CONECT   43   30   15   44                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S)-1-[(11R,12S,13R)-2-Methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0,]tetradeca-1,3(7),8-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidate	Generator

Chemical Formula

C₃₇H₄₀N₂O₁₀

Average Mass

672.7310 Da

Monoisotopic Mass

672.26830 Da

IUPAC Name

N-[(2S)-1-[(11R,12S,13R)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@](OC2=C(C(OC)=C3OCOC3=C2)C1=O)(C(=O)OC)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C37H40N2O10/c1-6-21(2)34(41)38-27-13-10-18-39(27)35(42)29-30(22-11-8-7-9-12-22)37(36(43)46-5,23-14-16-24(44-3)17-15-23)49-25-19-26-32(48-20-47-26)33(45-4)28(25)31(29)40/h7-9,11-12,14-17,19,21,27,29-30H,6,10,13,18,20H2,1-5H3,(H,38,41)/t21?,27-,29+,30+,37-/m0/s1

InChI Key

OCAUDZRWYYOTLH-BNBJPDASSA-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
Aglaia edulis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzoxepine
Benzodioxole
Anisole
Phenol ether
N-acylpyrrolidine
Phenoxy compound
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Monocyclic benzene moiety
N-acyl-amine
1,3-dicarbonyl compound
Fatty amide
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Methyl ester
Secondary carboxylic acid amide
Ketone
Carboxylic acid ester
Carboxamide group
Acetal
Oxacycle
Carboxylic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Organonitrogen compound
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
logP	5.45	ChemAxon
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	1.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.27 m³·mol⁻¹	ChemAxon
Polarizability	69.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101039453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid (NP0190966)

MOL for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D MOL for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D SDF for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D-SDF for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

PDB for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D PDB for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

SMILES for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

INCHI for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

Structure for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D Structure for NP0190966 (n-[(2s)-1-[(11r,12s,13r)-2-methoxy-11-(methoxycarbonyl)-11-(4-methoxyphenyl)-14-oxo-12-phenyl-4,6,10-trioxatricyclo[7.5.0.0³,⁷]tetradeca-1(9),2,7-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)