NP-MRD: Showing NP-Card for (2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid (NP0219624)

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Record Information

Version

2.0

Created at

2022-09-05 20:41:00 UTC

Updated at

2022-09-05 20:41:00 UTC

NP-MRD ID

NP0219624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

Description

Forbaglin B 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. (2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid is found in Aglaia forbesii. Based on a literature review very few articles have been published on Forbaglin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052222412D          

 48 52  0  0  1  0            999 V2000
    5.9066   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0831   -2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -2.0473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1685   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -1.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1740   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  1  0  0  0
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 43 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052222412D          

 48 52  0  0  1  0            999 V2000
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    5.0831   -2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -2.0473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1685   -1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215   -1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979   -1.2107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1740   -1.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8452    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    3.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    5.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    6.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    4.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2238    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    2.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.9263    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  1  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  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  1  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  2  0  0  0  0
 34 41  1  0  0  0  0
 29 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@](OC2=CC(OC)=CC(OC)=C2C1=O)(C(=O)OC)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42N2O9/c1-7-22(2)34(41)38-29-14-11-19-39(29)35(42)31-32(23-12-9-8-10-13-23)37(36(43)47-6,24-15-17-25(44-3)18-16-24)48-28-21-26(45-4)20-27(46-5)30(28)33(31)40/h8-10,12-13,15-18,20-22,29,31-32H,7,11,14,19H2,1-6H3,(H,38,41)/t22-,29-,31+,32+,37-/m0/s1

> <INCHI_KEY>
GWJSQMGBQCXDSY-QDBSDGHZSA-N

> <FORMULA>
C37H42N2O9

> <MOLECULAR_WEIGHT>
658.748

> <EXACT_MASS>
658.28903094

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.57700755473265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(2R,3S,4R)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

> <JCHEM_LOGP>
5.669872913333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.33368119306806

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.036974926642809

> <JCHEM_PKA_STRONGEST_BASIC>
1.5371500340896183

> <JCHEM_POLAR_SURFACE_AREA>
133.19000000000003

> <JCHEM_REFRACTIVITY>
176.96579999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(2R,3S,4R)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.026  -5.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.488  -5.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.800  -3.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.648  -2.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.262  -3.729   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.414  -5.015   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.573  -2.352   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.036  -2.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.058  -3.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.625  -2.887   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.717  -1.350   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.207  -0.962   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.810   1.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.308   1.333   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.965  -0.169   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.230  -0.017   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.231   3.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.308   4.793   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.810   4.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.311   4.793   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.840   4.977   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.765   6.265   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.266   6.607   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.810   5.990   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.476   6.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.476   8.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.810   9.070   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.810  10.610   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.143  11.380   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.143   8.300   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.143   6.760   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.018   3.063   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.788   4.396   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.328   4.396   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.098   3.063   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.328   1.729   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.788   1.729   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   42                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   27                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34   42                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   34                                                       
CONECT   42   29   15   43                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₂O₉

Average Mass

658.7480 Da

Monoisotopic Mass

658.28903 Da

IUPAC Name

(2S)-N-[(2S)-1-[(2R,3S,4R)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

Traditional Name

(2S)-N-[(2S)-1-[(2R,3S,4R)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(O)=N[C@@H]1CCCN1C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)[C@](OC2=CC(OC)=CC(OC)=C2C1=O)(C(=O)OC)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C37H42N2O9/c1-7-22(2)34(41)38-29-14-11-19-39(29)35(42)31-32(23-12-9-8-10-13-23)37(36(43)47-6,24-15-17-25(44-3)18-16-24)48-28-21-26(45-4)20-27(46-5)30(28)33(31)40/h8-10,12-13,15-18,20-22,29,31-32H,7,11,14,19H2,1-6H3,(H,38,41)/t22-,29-,31+,32+,37-/m0/s1

InChI Key

GWJSQMGBQCXDSY-QDBSDGHZSA-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 forbesii	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
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Pyrrolidine
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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
logP	5.67	ChemAxon
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	1.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	176.97 m³·mol⁻¹	ChemAxon
Polarizability	68.58 Å³	ChemAxon
Number of Rings	5	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

68402553

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid (NP0219624)

MOL for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D MOL for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D SDF for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D-SDF for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

PDB for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D PDB for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

SMILES for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

INCHI for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

Structure for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)

3D Structure for NP0219624 ((2s)-n-[(2s)-1-[(2r,3s,4r)-6,8-dimethoxy-2-(methoxycarbonyl)-2-(4-methoxyphenyl)-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-4-carbonyl]pyrrolidin-2-yl]-2-methylbutanimidic acid)