NP-MRD: Showing NP-Card for (2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid (NP0247877)

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Record Information

Version

2.0

Created at

2022-09-07 09:53:05 UTC

Updated at

2022-09-07 09:53:05 UTC

NP-MRD ID

NP0247877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid

Description

(2S,3S,4S)-4-[(4-{[(2E)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-2-carboxylic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. (2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid is found in Aglaia spectabilis. Based on a literature review very few articles have been published on (2S,3S,4S)-4-[(4-{[(2E)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211532D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072211532D          

 47 50  0  0  1  0            999 V2000
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   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8452    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    0.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -1.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -2.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4668   -4.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -5.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -6.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -7.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -7.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -7.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2229   -7.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057   -8.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -9.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 O   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
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  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
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 30 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0247877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(O[C@]([C@@H]([C@@H](C(O)=NCCCCN=C(O)C(\C)=C\CO)C2=O)C2=CC=CC=C2)(C(O)=O)C2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38N2O10/c1-21(15-18-38)32(41)36-16-7-8-17-37-33(42)29-30(22-9-5-4-6-10-22)35(34(43)44,23-11-13-24(39)14-12-23)47-27-20-25(45-2)19-26(46-3)28(27)31(29)40/h4-6,9-15,19-20,29-30,38-39H,7-8,16-18H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/b21-15+/t29-,30-,35-/m1/s1

> <INCHI_KEY>
PRGTYLFBJVWLAJ-VRXTUPKQSA-N

> <FORMULA>
C35H38N2O10

> <MOLECULAR_WEIGHT>
646.693

> <EXACT_MASS>
646.252645432

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
68.06311117277835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S)-4-[(4-{[(2E)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-2-carboxylic acid

> <JCHEM_LOGP>
0.28575193284490635

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.201012321438505

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.871311632294728

> <JCHEM_PKA_STRONGEST_BASIC>
11.735318119039057

> <JCHEM_POLAR_SURFACE_AREA>
187.7

> <JCHEM_REFRACTIVITY>
173.11100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S)-4-[(4-{[(2E)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.231  -0.753   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.897   0.017   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.230  -4.603   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.563  -5.373   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.308   0.207   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.311   0.207   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.765   1.679   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.840   0.391   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.810   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.476   2.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.476   3.715   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.810   4.485   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.810   6.025   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.143   3.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.143   2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.018  -1.523   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.788  -0.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.328  -0.189   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.098  -1.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.328  -2.856   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.788  -2.856   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.810  -2.910   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.770  -4.114   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.293  -3.885   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       4.207  -5.548   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.167  -6.752   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.605  -8.185   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.565  -9.389   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.002 -10.823   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.962 -12.027   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.400 -13.461   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.877 -13.690   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.360 -14.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.883 -14.435   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.797 -16.098   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.757 -17.302   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.280 -17.073   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.965  -4.754   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   16   23                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   12   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23   31   46                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   30    8   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4S)-4-[(4-{[(2E)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-2,3,4,5-tetrahydro-1-benzoxepine-2-carboxylate	Generator

Chemical Formula

C₃₅H₃₈N₂O₁₀

Average Mass

646.6930 Da

Monoisotopic Mass

646.25265 Da

IUPAC Name

Traditional Name

(2S,3S,4S)-4-[(4-{[(2E)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(O[C@]([C@@H]([C@@H](C(O)=NCCCCN=C(O)C(\C)=C\CO)C2=O)C2=CC=CC=C2)(C(O)=O)C2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C35H38N2O10/c1-21(15-18-38)32(41)36-16-7-8-17-37-33(42)29-30(22-9-5-4-6-10-22)35(34(43)44,23-11-13-24(39)14-12-23)47-27-20-25(45-2)19-26(46-3)28(27)31(29)40/h4-6,9-15,19-20,29-30,38-39H,7-8,16-18H2,1-3H3,(H,36,41)(H,37,42)(H,43,44)/b21-15+/t29-,30-,35-/m1/s1

InChI Key

PRGTYLFBJVWLAJ-VRXTUPKQSA-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 spectabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzoxepine
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Alcohol
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	0.29	ChemAxon
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	11.74	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.7 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.11 m³·mol⁻¹	ChemAxon
Polarizability	68.06 Å³	ChemAxon
Number of Rings	4	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

163191311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid (NP0247877)

MOL for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

3D MOL for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

3D SDF for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

3D-SDF for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

PDB for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

3D PDB for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

SMILES for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

INCHI for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

Structure for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)

3D Structure for NP0247877 ((2s,3s,4s)-4-[(4-{[(2e)-1,4-dihydroxy-2-methylbut-2-en-1-ylidene]amino}butyl)-c-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)-6,8-dimethoxy-5-oxo-3-phenyl-3,4-dihydro-1-benzoxepine-2-carboxylic acid)