NP-MRD: Showing NP-Card for n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid (NP0326686)

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Record Information

Version

2.0

Created at

2022-09-12 08:30:14 UTC

Updated at

2022-09-12 08:30:15 UTC

NP-MRD ID

NP0326686

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid

Description

N-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]Pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid belongs to the class of organic compounds known as 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone. n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid is found in Aglaia edulis. N-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]Pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515552D          

 49 55  0  0  0  0            999 V2000
    1.9787   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5935   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3692    0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5641    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

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 40 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 42 79  1  0
 42 80  1  0
 43 81  1  6
 44 82  1  0
 47 83  1  0
 48 84  1  0
 48 85  1  0
 48 86  1  0
 49 87  1  0
 49 88  1  0
 49 89  1  0
M  END


  Mrv1533004241515552D          

 49 55  0  0  0  0            999 V2000
    1.9787   -2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    1.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926   -0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449   -0.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912    0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692    0.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    1.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -2.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388   -2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833   -2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5063   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002    1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    1.9453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    2.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    3.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    2.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    3.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741    3.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    2.5201    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
  6 28  1  0  0  0  0
 18 28  1  0  0  0  0
 16 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326686

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1C2(O)C(C(C3=CC=CC=C3)C1(OC1=CC3=C(OCO3)C(OC)=C21)C1=CC=C(OC)C=C1)C(=O)N1CCCC1NC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N2O10/c1-20(2)33(40)38-26-12-9-17-39(26)34(41)29-27(21-10-7-6-8-11-21)37(22-13-15-23(44-3)16-14-22)32(35(42)46-5)36(29,43)28-24(49-37)18-25-30(31(28)45-4)48-19-47-25/h6-8,10-11,13-16,18,20,26-27,29,32,43H,9,12,17,19H2,1-5H3,(H,38,40)

> <INCHI_KEY>
NIWPPADQQDYTAA-UHFFFAOYSA-N

> <FORMULA>
C37H40N2O10

> <MOLECULAR_WEIGHT>
672.731

> <EXACT_MASS>
672.268295496

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
70.40686168045548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanamido)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-15-carboxylate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.381337442333334

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.803530852466753

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.132697684983892

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1952113489268443

> <JCHEM_POLAR_SURFACE_AREA>
142.09000000000003

> <JCHEM_REFRACTIVITY>
174.19670000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanamido)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.694  -4.490   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.589  -3.237   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.892  -1.704   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.841  -0.147   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.540  -0.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.801   1.448   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.607   3.048   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.321   1.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.733  -0.403   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.805  -0.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.498  -1.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.035  -1.952   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.880  -0.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.186   0.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.649   0.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.479  -1.750   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.997  -2.007   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.145  -0.980   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.520  -1.673   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.808  -0.829   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.297  -1.221   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.130   0.074   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.156   1.267   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.721   0.708   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.345   1.402   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.787   3.016   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.801   4.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.057   0.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.588  -3.007   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.231  -4.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.341  -5.662   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.192  -5.520   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.083  -6.776   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.440  -8.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.835  -4.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.945  -2.864   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.360   2.203   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.120   1.919   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       0.775   3.631   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.224   4.153   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.176   5.692   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.697   6.122   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.169   4.848   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -1.708   4.800   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.519   6.109   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.791   7.466   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.058   6.061   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.870   7.370   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.786   4.704   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   16                                                  
CONECT    6    5    7    8   28                                             
CONECT    7    6                                                            
CONECT    8    6    9   37                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9    5   17   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25    6   18                                                  
CONECT   29   16   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   29                                                       
CONECT   37    8   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
N-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0,.0,]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidate	Generator
N-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidate	Generator

Chemical Formula

C₃₇H₄₀N₂O₁₀

Average Mass

672.7310 Da

Monoisotopic Mass

672.26830 Da

IUPAC Name

methyl 1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanamido)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-15-carboxylate

Traditional Name

methyl 1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanamido)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2,4(8),9-triene-15-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1C2(O)C(C(C3=CC=CC=C3)C1(OC1=CC3=C(OCO3)C(OC)=C21)C1=CC=C(OC)C=C1)C(=O)N1CCCC1NC(=O)C(C)C

InChI Identifier

InChI=1S/C37H40N2O10/c1-20(2)33(40)38-26-12-9-17-39(26)34(41)29-27(21-10-7-6-8-11-21)37(22-13-15-23(44-3)16-14-22)32(35(42)46-5)36(29,43)28-24(49-37)18-25-30(31(28)45-4)48-19-47-25/h6-8,10-11,13-16,18,20,26-27,29,32,43H,9,12,17,19H2,1-5H3,(H,38,40)

InChI Key

NIWPPADQQDYTAA-UHFFFAOYSA-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 5-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C5 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

5-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
4-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Stilbene
Chromane
Benzopyran
1-benzopyran
Benzodioxole
Phenoxy compound
Anisole
N-acylpyrrolidine
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Methyl ester
Cyclic alcohol
Carboxamide group
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Acetal
Organoheterocyclic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Azacycle
Ether
Oxacycle
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
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	4.02	ALOGPS
logP	3.38	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.2 m³·mol⁻¹	ChemAxon
Polarizability	70.41 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid (NP0326686)

MOL for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

3D MOL for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

3D SDF for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

3D-SDF for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

PDB for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

3D PDB for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

SMILES for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

INCHI for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

Structure for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)

3D Structure for NP0326686 (n-{1-[1-hydroxy-3-methoxy-15-(methoxycarbonyl)-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-14-carbonyl]pyrrolidin-2-yl}-2-methylpropanimidic acid)