NP-MRD: Showing NP-Card for (2r,3s)-2-(3-hydroxy-5-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 (NP0221641)

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Record Information

Version

1.0

Created at

2022-09-05 23:16:21 UTC

Updated at

2022-09-05 23:16:22 UTC

NP-MRD ID

NP0221641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-2-(3-hydroxy-5-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

(2R,3S)-2-(3-hydroxy-5-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 belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2r,3s)-2-(3-hydroxy-5-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 Mitrephora tomentosa. Based on a literature review very few articles have been published on (2R,3S)-2-(3-hydroxy-5-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

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201162D          

 46 50  0  0  1  0            999 V2000
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  8 46  2  0  0  0  0
  3 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062201162D          

 46 50  0  0  1  0            999 V2000
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    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -6.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  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
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  2  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  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
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 45  1  0  0  0  0
  8 46  2  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC(=C1)[C@@H]1OC2=C(OC)C=C(\C=C\C(O)=NCCC3=CC=C(O)C=C3)C=C2[C@@H]1C(O)=NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-44-29-20-25(19-28(41)21-29)34-33(36(43)38-16-14-23-5-10-27(40)11-6-23)30-17-24(18-31(45-2)35(30)46-34)7-12-32(42)37-15-13-22-3-8-26(39)9-4-22/h3-12,17-21,33-34,39-41H,13-16H2,1-2H3,(H,37,42)(H,38,43)/b12-7+/t33-,34-/m0/s1

> <INCHI_KEY>
BPTUEFHHKWWGMV-XQNSOVPUSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.69

> <EXACT_MASS>
624.247166127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
68.5339944078618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-(3-hydroxy-5-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

> <JCHEM_LOGP>
4.560043944560065

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.24441662589433

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6117280086200356

> <JCHEM_PKA_STRONGEST_BASIC>
6.253957221476302

> <JCHEM_POLAR_SURFACE_AREA>
153.56

> <JCHEM_REFRACTIVITY>
175.28689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-(3-hydroxy-5-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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.630  -5.304   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.400   1.365   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.259  -4.383   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.925  -6.693   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.259  -7.463   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.259  -9.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.592  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.926  -9.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.260  -9.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.260 -11.313   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.593 -12.083   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.926 -12.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.592 -11.313   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.680  -5.158   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.143  -4.334   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.222  -8.407   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.253  -9.552   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.777 -11.016   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.730 -11.336   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.206 -12.801   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.760 -10.192   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.284  -8.727   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   16   32                                                       
CONECT   32   31   11   33                                                  
CONECT   33   32    9   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
CONECT   46    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S)-2-(3-Hydroxy-5-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

Chemical Formula

C₃₆H₃₆N₂O₈

Average Mass

624.6900 Da

Monoisotopic Mass

624.24717 Da

IUPAC Name

(2R,3S)-2-(3-hydroxy-5-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

Traditional Name

(2R,3S)-2-(3-hydroxy-5-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

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC(=C1)[C@@H]1OC2=C(OC)C=C(\C=C\C(O)=NCCC3=CC=C(O)C=C3)C=C2[C@@H]1C(O)=NCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H36N2O8/c1-44-29-20-25(19-28(41)21-29)34-33(36(43)38-16-14-23-5-10-27(40)11-6-23)30-17-24(18-31(45-2)35(30)46-34)7-12-32(42)37-15-13-22-3-8-26(39)9-4-22/h3-12,17-21,33-34,39-41H,13-16H2,1-2H3,(H,37,42)(H,38,43)/b12-7+/t33-,34-/m0/s1

InChI Key

BPTUEFHHKWWGMV-XQNSOVPUSA-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
Mitrephora tomentosa	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
Coumaran
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen 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	4.56	ChemAxon
pKa (Strongest Acidic)	2.61	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.29 m³·mol⁻¹	ChemAxon
Polarizability	68.53 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

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

163190059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-2-(3-hydroxy-5-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 (NP0221641)

MOL for NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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 NP0221641 ((2r,3s)-2-(3-hydroxy-5-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)