NP-MRD: Showing NP-Card for 2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid (NP0304053)

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Record Information

Version

1.0

Created at

2022-09-10 18:52:34 UTC

Updated at

2022-09-10 18:52:34 UTC

NP-MRD ID

NP0304053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid

Description

Grossamide, also known as (+-)-grossamide or tribulusamide a, belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Grossamide is a moderately basic compound (based on its pKa). Outside of the human body, Grossamide is found, on average, in the highest concentration within a few different foods, such as yellow bell peppers, red bell peppers, and pepper (c. Annuum) and in a lower concentration in orange bell peppers and green bell peppers. Grossamide has also been detected, but not quantified in, herbs and spices and italian sweet red peppers. 2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid is found in Annona crassiflora, Cannabis sativa, Hyoscyamus niger and Tribulus terrestris. This could make grossamide a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241218522D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02241218522D          

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   -3.3178    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273    1.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    4.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    5.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4804    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    0.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9708    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    4.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133    5.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896    5.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    0.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 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
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 44  1  0  0  0  0
 32 33  1  0  0  0  0
 32 46  1  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  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  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
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+

> <INCHI_KEY>
DROXVBRNXCRUHP-VGOFMYFVSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.6796

> <EXACT_MASS>
624.247166138

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
67.24759537769661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.8148927136666675

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.631485871487222

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.125547844169565

> <JCHEM_PKA_STRONGEST_BASIC>
1.2096321006313775

> <JCHEM_POLAR_SURFACE_AREA>
146.58

> <JCHEM_REFRACTIVITY>
174.2435

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -7.931   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.453  -9.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.756 -10.499   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.454 -12.011   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.265 -10.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.567  -8.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.360  -7.478   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.661  -6.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.172  -5.514   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.474  -4.003   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.891   0.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.193   2.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.704   2.795   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.007   4.306   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.229   7.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.624   9.442   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.683  10.501   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.381  12.011   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.079   2.795   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.741   2.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.497   1.436   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.007   1.436   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.741   0.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.079   0.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.324   1.586   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.812   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.057   2.795   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.454   2.795   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      -0.302   5.364   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.209   4.154   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.719   4.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.624   5.364   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.172   6.873   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.661   7.176   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.209   8.537   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.265   9.744   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.661  11.104   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.907  -3.398   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.417  -3.096   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.719  -1.586   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.079  -1.132   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.381   0.378   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.322   1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.624   2.945   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.986   3.399   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.986   4.909   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   39                                                       
CONECT   11   12   42                                                       
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   16   33                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20   25                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   19   24   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   30                                                       
CONECT   29   30                                                            
CONECT   30   28   29   31                                                  
CONECT   31   30   32   44                                                  
CONECT   32   31   33   46                                                  
CONECT   33   15   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   16   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   10   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   11   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   31   43   45                                                  
CONECT   45   12   44   46                                                  
CONECT   46   32   45                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(+-)-Grossamide	HMDB
Tribulusamide a	HMDB
2-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidate	Generator
Tribulusamide-a	MeSH

Chemical Formula

C₃₆H₃₆N₂O₈

Average Mass

624.6796 Da

Monoisotopic Mass

624.24717 Da

IUPAC Name

2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

Traditional Name

2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)NCCC2=CC=C(O)C=C2)=CC2=C1OC(C2C(=O)NCCC1=CC=C(O)C=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+

InChI Key

DROXVBRNXCRUHP-VGOFMYFVSA-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
Annona crassiflora	LOTUS Database	35616633
Cannabis sativa	LOTUS Database	35616633
Hyoscyamus niger	LOTUS Database	35616633
Tribulus terrestris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Methoxyphenol
Benzofuran
Coumaran
Anisole
Phenol ether
Methoxybenzene
Styrene
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	4.26	ALOGPS
logP	4.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.13	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	146.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	174.24 m³·mol⁻¹	ChemAxon
Polarizability	67.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040370

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020100

KNApSAcK ID

C00000665

Chemspider ID

4479607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5322012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid (NP0304053)

MOL for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

3D MOL for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

3D SDF for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

3D-SDF for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

PDB for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

3D PDB for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

SMILES for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

INCHI for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

Structure for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)

3D Structure for NP0304053 (2-(4-hydroxy-3-methoxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboximidic acid)