NP-MRD: Showing NP-Card for n-[(2r)-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-methylpropanimidic acid (NP0319800)

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Record Information

Version

2.0

Created at

2022-09-11 21:01:38 UTC

Updated at

2022-09-11 21:01:38 UTC

NP-MRD ID

NP0319800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2r)-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-methylpropanimidic acid

Description

(2R,3S,4R)-2,3,4,5-Tetrahydro-2-(4-methoxyphenyl)-3-phenyl-4-[[(2R)-2-(2-methylpropionylamino)pyrrolidine-1-yl]carbonyl]-5-oxo-6-methoxy-7,8-methylenedioxy-1-benzoxepin-2-carboxylic acid methyl ester 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-[(2r)-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-methylpropanimidic acid is found in Aglaia edulis. Based on a literature review very few articles have been published on (2R,3S,4R)-2,3,4,5-Tetrahydro-2-(4-methoxyphenyl)-3-phenyl-4-[[(2R)-2-(2-methylpropionylamino)pyrrolidine-1-yl]carbonyl]-5-oxo-6-methoxy-7,8-methylenedioxy-1-benzoxepin-2-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223012D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112223012D          

 48 53  0  0  1  0            999 V2000
   -1.5880    2.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837    2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5405    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596    1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.1558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2638    1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507    3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    4.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    3.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    2.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1421   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -1.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -0.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2506   -0.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -1.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -1.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -3.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -2.4390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2168   -2.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859   -3.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314   -3.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9192    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267    1.0799    0.0000 O   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  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 19 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 25 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(OC2=CC3=C(OCO3)C(OC)=C2C(=O)[C@@H]([C@H]1C1=CC=CC=C1)C(=O)N1CCC[C@@H]1N=C(O)C(C)C)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N2O10/c1-20(2)33(40)37-26-12-9-17-38(26)34(41)28-29(21-10-7-6-8-11-21)36(35(42)45-5,22-13-15-23(43-3)16-14-22)48-24-18-25-31(47-19-46-25)32(44-4)27(24)30(28)39/h6-8,10-11,13-16,18,20,26,28-29H,9,12,17,19H2,1-5H3,(H,37,40)/t26-,28-,29-,36+/m1/s1

> <INCHI_KEY>
MVYWULHEWFKICS-HHKCAPTJSA-N

> <FORMULA>
C36H38N2O10

> <MOLECULAR_WEIGHT>
658.704

> <EXACT_MASS>
658.252645432

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.09271406821425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-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-1,3(7),8-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylpropanimidic acid

> <JCHEM_LOGP>
5.006208981666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.167069742530316

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.989153764813167

> <JCHEM_PKA_STRONGEST_BASIC>
1.3770125553300112

> <JCHEM_POLAR_SURFACE_AREA>
142.42

> <JCHEM_REFRACTIVITY>
171.66849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-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-1,3(7),8-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.964   4.314   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.463   3.972   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.009   2.500   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.538   2.684   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.492   2.157   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.492   3.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.841   4.467   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.841   6.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.492   6.777   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.492   8.317   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.826   9.087   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.826   6.007   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.826   4.467   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.994   2.500   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.198   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.532   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.865   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.865   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.532  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.532  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.865  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.198   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.994  -0.960   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.337  -2.462   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.492  -0.617   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.468  -1.822   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.991  -1.592   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.095  -3.255   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.585  -3.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.677  -5.180   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.244  -5.742   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.734  -4.553   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.271  -4.645   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.960  -6.022   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.112  -7.308   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.498  -6.114   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.186  -7.492   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.346  -4.829   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.176   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.716   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.486  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.026  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.796   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.026   2.104   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.486   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.330  -0.476   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.235   0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.330   2.016   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   39                                             
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6                                                       
CONECT   14    5   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   15   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   39                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   25    5   40                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   18   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   17                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,4R)-2,3,4,5-Tetrahydro-2-(4-methoxyphenyl)-3-phenyl-4-[[(2R)-2-(2-methylpropionylamino)pyrrolidine-1-yl]carbonyl]-5-oxo-6-methoxy-7,8-methylenedioxy-1-benzoxepin-2-carboxylate methyl ester	Generator

Chemical Formula

C₃₆H₃₈N₂O₁₀

Average Mass

658.7040 Da

Monoisotopic Mass

658.25265 Da

IUPAC Name

N-[(2R)-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-1,3(7),8-triene-13-carbonyl]pyrrolidin-2-yl]-2-methylpropanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(OC2=CC3=C(OCO3)C(OC)=C2C(=O)[C@@H]([C@H]1C1=CC=CC=C1)C(=O)N1CCC[C@@H]1N=C(O)C(C)C)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C36H38N2O10/c1-20(2)33(40)37-26-12-9-17-38(26)34(41)28-29(21-10-7-6-8-11-21)36(35(42)45-5,22-13-15-23(43-3)16-14-22)48-24-18-25-31(47-19-46-25)32(44-4)27(24)30(28)39/h6-8,10-11,13-16,18,20,26,28-29H,9,12,17,19H2,1-5H3,(H,37,40)/t26-,28-,29-,36+/m1/s1

InChI Key

MVYWULHEWFKICS-HHKCAPTJSA-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
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Phenol ether
N-acylpyrrolidine
Phenoxy compound
Anisole
Alkyl aryl ether
1,3-dicarbonyl compound
Benzenoid
Monocyclic benzene moiety
Pyrrolidine
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Ether
Acetal
Carboxylic acid derivative
Organic oxygen compound
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic nitrogen compound
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	5.01	ChemAxon
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	1.38	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	9	ChemAxon
Refractivity	171.67 m³·mol⁻¹	ChemAxon
Polarizability	67.09 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

101039452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2r)-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-methylpropanimidic acid (NP0319800)

MOL for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

3D MOL for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

3D SDF for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

3D-SDF for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

PDB for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

3D PDB for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

SMILES for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

INCHI for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

Structure for NP0319800 (n-[(2r)-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-methylpropanimidic acid)

3D Structure for NP0319800 (n-[(2r)-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-methylpropanimidic acid)