NP-MRD: Showing NP-Card for n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid (NP0220851)

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Record Information

Version

2.0

Created at

2022-09-05 22:16:33 UTC

Updated at

2022-09-05 22:16:34 UTC

NP-MRD ID

NP0220851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid

Description

N-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid is found in Aglaia foveolata. N-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509262D          

 48 53  0  0  0  0            999 V2000
    0.4026    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241509262D          

 48 53  0  0  0  0            999 V2000
    0.4026    3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7922    1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    2.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    3.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878    3.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8628    0.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6878    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3412    1.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.5193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    0.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    0.3057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    1.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -0.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1667   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9346   -1.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576   -1.0767    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 25 43  1  0  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>
NP0220851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C12OC3=CC(OC)=CC(OC)=C3C(O)(C1O)C(C2C(=O)NCCCCNC(=O)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)31(24-12-6-4-7-13-24)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)

> <INCHI_KEY>
OUOMPABBALUSRC-UHFFFAOYSA-N

> <FORMULA>
C38H40N2O8

> <MOLECULAR_WEIGHT>
652.744

> <EXACT_MASS>
652.278466256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.06690487993563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(4-{[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]formamido}butyl)benzamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.6182151190000016

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.557675876059985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.172135875754236

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6900966355019164

> <JCHEM_POLAR_SURFACE_AREA>
135.58

> <JCHEM_REFRACTIVITY>
178.93889999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]formamido}butyl)benzamide

> <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       0.752   6.650   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.522   5.127   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.912   4.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.141   3.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.575   2.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.779   3.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.549   4.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.116   5.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.212   2.876   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.341   3.924   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.864   3.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.634   5.028   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.174   5.028   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.944   6.362   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.484   6.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.944   3.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.174   2.361   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.944   1.027   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -12.484   1.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.634   2.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.071   0.927   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.119  -0.202   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.885   2.259   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.104   3.201   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.600   0.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.327   1.341   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.994   0.571   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.994  -0.969   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.660   1.341   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.326   0.571   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.007   1.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.341   0.571   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.675   1.341   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.008   0.571   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.342   1.341   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.342   2.881   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.676   0.571   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.010   1.341   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.343   0.571   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.343  -0.969   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.010  -1.739   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.676  -0.969   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.370  -1.050   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.937  -1.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.707  -3.135   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.911  -4.095   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.345  -3.533   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.574  -2.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   23   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   11   21                                                  
CONECT   21   20   22   23   25                                             
CONECT   22   21                                                            
CONECT   23   21    9   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26   43                                                  
CONECT   26   25    9   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   25   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  106    0
END

View in JSmol

Synonyms

Value	Source
N-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0,]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidate	Generator
N-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidate	Generator

Chemical Formula

C₃₈H₄₀N₂O₈

Average Mass

652.7440 Da

Monoisotopic Mass

652.27847 Da

IUPAC Name

N-(4-{[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]formamido}butyl)benzamide

Traditional Name

N-(4-{[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl]formamido}butyl)benzamide

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C12OC3=CC(OC)=CC(OC)=C3C(O)(C1O)C(C2C(=O)NCCCCNC(=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)31(24-12-6-4-7-13-24)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)

InChI Key

OUOMPABBALUSRC-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 foveolata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
3-hydroxyflavonoid
Hydroxyflavonoid
4-hydroxyflavonoid
Flavan
Benzopyran
Chromane
1-benzopyran
Benzoic acid or derivatives
Benzamide
Benzoyl
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
1,2-diol
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	4.41	ALOGPS
logP	3.62	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	178.94 m³·mol⁻¹	ChemAxon
Polarizability	71.07 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

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-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid (NP0220851)

MOL for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D MOL for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D SDF for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D-SDF for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

PDB for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D PDB for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

SMILES for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

INCHI for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

Structure for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D Structure for NP0220851 (n-[4-({[1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-10-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)