NP-MRD: Showing NP-Card for (2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0152430)

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Record Information

Version

2.0

Created at

2022-09-02 08:54:12 UTC

Updated at

2022-09-02 08:54:13 UTC

NP-MRD ID

NP0152430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

Description

Dadahol A belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate is found in Artocarpus dadah. Based on a literature review very few articles have been published on Dadahol A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210542D          

 51 54  0  0  1  0            999 V2000
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 43 82  1  0
 44 83  1  0
 47 84  1  0
 47 85  1  0
 47 86  1  0
M  END


  Mrv1652309022210542D          

 51 54  0  0  1  0            999 V2000
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.9625    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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 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
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  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
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  2  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0152430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@@H](O)[C@H](COC(=O)\C=C\C1=CC=C(O)C=C1)OC1=C(OC)C=C(\C=C\COC(=O)\C=C\C2=CC=C(O)C=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t35-,38+/m0/s1

> <INCHI_KEY>
IKHAPHPJWABCCU-QANYRGJISA-N

> <FORMULA>
C39H38O12

> <MOLECULAR_WEIGHT>
698.721

> <EXACT_MASS>
698.236326664

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.26410478168944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
6.806015363666665

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.553077461422603

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.035209935217248

> <JCHEM_PKA_STRONGEST_BASIC>
-3.521400122926126

> <JCHEM_POLAR_SURFACE_AREA>
170.43999999999997

> <JCHEM_REFRACTIVITY>
190.66099999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336 -17.710   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000 -20.020   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669 -15.400   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.673  -0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.338 -22.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   15                                                       
CONECT   22    8   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37                                                       
CONECT   44   28   45                                                       
CONECT   45   44   23   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₈O₁₂

Average Mass

698.7210 Da

Monoisotopic Mass

698.23633 Da

IUPAC Name

(2E)-3-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2E)-3-(4-{[(1R,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@@H](O)[C@H](COC(=O)\C=C\C1=CC=C(O)C=C1)OC1=C(OC)C=C(\C=C\COC(=O)\C=C\C2=CC=C(O)C=C2)C=C1OC

InChI Identifier

InChI=1S/C39H38O12/c1-46-32-23-28(12-17-31(32)42)38(45)35(24-50-37(44)19-11-26-8-15-30(41)16-9-26)51-39-33(47-2)21-27(22-34(39)48-3)5-4-20-49-36(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,35,38,40-42,45H,20,24H2,1-3H3/b5-4+,18-10+,19-11+/t35-,38+/m0/s1

InChI Key

IKHAPHPJWABCCU-QANYRGJISA-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
Artocarpus dadah	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Alcohol
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	5.4	ALOGPS
logP	6.81	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	190.66 m³·mol⁻¹	ChemAxon
Polarizability	73.26 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

C00045272

Chemspider ID

552631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636951

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate (NP0152430)

MOL for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0152430 ((2e)-3-(4-{[(1r,2s)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-yl (2e)-3-(4-hydroxyphenyl)prop-2-enoate)