NP-MRD: Showing NP-Card for n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid (NP0284585)

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Record Information

Version

2.0

Created at

2022-09-09 12:21:11 UTC

Updated at

2022-09-09 12:21:11 UTC

NP-MRD ID

NP0284585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1R,9R,10R,11R,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-triene-11-carboximidic 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-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid is found in Aglaia forbesii. Based on a literature review very few articles have been published on (1R,9R,10R,11R,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-triene-11-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214212D          

 48 53  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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


  Mrv1652309092214212D          

 48 53  0  0  1  0            999 V2000
   -0.9659   -3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -2.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2869   -0.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    0.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    2.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    1.5389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2208    2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2428    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    1.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871    3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    6.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    6.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    7.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    7.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    7.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    7.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    8.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645    8.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    8.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.5072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7784    0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1222   -0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560    1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8327    0.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -2.3163    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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 21 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 19 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  1  0  0  0
  6 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)[C@@]12OC3=CC(OC)=CC(OC)=C3[C@@](O)([C@H]1O)[C@@H]([C@@H]2C1=CC=CC=C1)C(O)=NCCCCN=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)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)/t31-,33-,36+,37-,38-/m0/s1

> <INCHI_KEY>
XFSOIGVOVJTBKR-OSXNQCTQSA-N

> <FORMULA>
C38H40N2O8

> <MOLECULAR_WEIGHT>
652.744

> <EXACT_MASS>
652.278466256

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.20587240853429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10R,11R,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carboximidic acid

> <JCHEM_LOGP>
3.705697804873729

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.4871520653452

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.875581639148742

> <JCHEM_PKA_STRONGEST_BASIC>
5.75404142016761

> <JCHEM_POLAR_SURFACE_AREA>
142.56

> <JCHEM_REFRACTIVITY>
179.98229999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10R,11R,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.803  -6.901   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.497  -5.527   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.654  -4.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.349  -2.863   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.505  -1.575   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.032  -1.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.875  -0.372   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.402  -0.573   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.511   0.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.911  -0.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.167   0.746   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.567   0.104   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.822   0.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.023   2.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.623   2.921   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.478   4.454   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.734   5.346   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.367   2.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.078   2.873   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.279   4.399   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.616   2.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.453   3.500   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.948   3.129   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.027   4.980   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.096   6.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.670   7.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.739   8.677   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.313  10.157   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.382  11.266   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.956  12.746   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.461  13.117   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.024  13.855   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.519  13.484   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.588  14.592   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.162  16.072   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.667  16.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.598  15.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.080   0.947   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.453   0.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.095  -0.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.628  -0.741   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.519   0.514   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.878   1.914   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.345   2.058   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.882   1.100   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.421   1.037   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.727  -3.035   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.117  -4.324   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8   38   45                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    9   19                                                  
CONECT   19   18   20   21   45                                             
CONECT   20   19                                                            
CONECT   21   19   22   38                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   21    7   39                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   19    7   46                                                  
CONECT   46   45                                                            
CONECT   47    6   48                                                       
CONECT   48   47    3                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1R,9R,10R,11R,12R)-1,12-Dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0,]dodeca-2,4,6-triene-11-carboximidate	Generator

Chemical Formula

C₃₈H₄₀N₂O₈

Average Mass

652.7440 Da

Monoisotopic Mass

652.27847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)[C@@]12OC3=CC(OC)=CC(OC)=C3[C@@](O)([C@H]1O)[C@@H]([C@@H]2C1=CC=CC=C1)C(O)=NCCCCN=C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)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)/t31-,33-,36+,37-,38-/m0/s1

InChI Key

XFSOIGVOVJTBKR-OSXNQCTQSA-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 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

7-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
4-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
Stilbene
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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

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

162925647

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-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid (NP0284585)

MOL for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D MOL for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D SDF for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D-SDF for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

PDB for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D PDB for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

SMILES for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

INCHI for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

Structure for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)

3D Structure for NP0284585 (n-[4-({[(1r,9r,10r,11r,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid)