NP-MRD: Showing NP-Card for (2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid (NP0217927)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 18:25:29 UTC

Updated at

2022-09-05 18:25:29 UTC

NP-MRD ID

NP0217927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid

Description

CHEMBL2337118 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. (2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid is found in Lycium chinense. Based on a literature review very few articles have been published on CHEMBL2337118.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220252D          

 44 46  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  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  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END


  Mrv1652309052220252D          

 44 46  0  0  0  0            999 V2000
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  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  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C(\C(O)=NCCCCN=C(C)O)C2=CC(O)=C(O)C=C2CCC(O)=NCCC2=CC=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H39N3O8/c1-21(37)34-14-3-4-15-36-33(43)27(17-23-7-11-28(39)31(18-23)44-2)26-20-30(41)29(40)19-24(26)8-12-32(42)35-16-13-22-5-9-25(38)10-6-22/h5-7,9-11,17-20,38-41H,3-4,8,12-16H2,1-2H3,(H,34,37)(H,35,42)(H,36,43)/b27-17+

> <INCHI_KEY>
WZTWRBBZCZLFSH-WPWMEQJKSA-N

> <FORMULA>
C33H39N3O8

> <MOLECULAR_WEIGHT>
605.688

> <EXACT_MASS>
605.273715228

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48063742358016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid

> <JCHEM_LOGP>
4.844912488271821

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.835371026380163

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.222513932859763

> <JCHEM_PKA_STRONGEST_BASIC>
4.285093087832169

> <JCHEM_POLAR_SURFACE_AREA>
187.91999999999996

> <JCHEM_REFRACTIVITY>
169.08149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      -9.336   6.930   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41    5   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₉N₃O₈

Average Mass

605.6880 Da

Monoisotopic Mass

605.27372 Da

IUPAC Name

(2E)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid

Traditional Name

(2E)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-N-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C(\C(O)=NCCCCN=C(C)O)C2=CC(O)=C(O)C=C2CCC(O)=NCCC2=CC=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C33H39N3O8/c1-21(37)34-14-3-4-15-36-33(43)27(17-23-7-11-28(39)31(18-23)44-2)26-20-30(41)29(40)19-24(26)8-12-32(42)35-16-13-22-5-9-25(38)10-6-22/h5-7,9-11,17-20,38-41H,3-4,8,12-16H2,1-2H3,(H,34,37)(H,35,42)(H,36,43)/b27-17+

InChI Key

WZTWRBBZCZLFSH-WPWMEQJKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lycium chinense	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
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenylacetamide
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Fatty amide
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.84	ChemAxon
pKa (Strongest Acidic)	5.22	ChemAxon
pKa (Strongest Basic)	4.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	187.92 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	169.08 m³·mol⁻¹	ChemAxon
Polarizability	64.48 Å³	ChemAxon
Number of Rings	3	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

29416402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid (NP0217927)

MOL for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

3D MOL for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

3D SDF for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

3D-SDF for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

PDB for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

3D PDB for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

SMILES for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

INCHI for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

Structure for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)

3D Structure for NP0217927 ((2e)-2-[4,5-dihydroxy-2-(2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)phenyl]-3-(4-hydroxy-3-methoxyphenyl)-n-{4-[(1-hydroxyethylidene)amino]butyl}prop-2-enimidic acid)