NP-MRD: Showing NP-Card for 3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate (NP0149744)

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Record Information

Version

2.0

Created at

2022-09-02 05:40:37 UTC

Updated at

2022-09-02 05:40:37 UTC

NP-MRD ID

NP0149744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate

Description

2-(Acetyloxy)-5-{3-[3,5-bis(acetyloxy)phenyl]-7-{2-[3,5-bis(acetyloxy)phenyl]ethenyl}-2,3-dihydro-1,4-benzodioxin-2-yl}phenyl acetate belongs to the class of organic compounds known as stilbenolignans. These are non-conventional lignans that derived from stilbene. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to one ring of the stilbene moiety. 3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate is found in Senna garrettiana. 2-(Acetyloxy)-5-{3-[3,5-bis(acetyloxy)phenyl]-7-{2-[3,5-bis(acetyloxy)phenyl]ethenyl}-2,3-dihydro-1,4-benzodioxin-2-yl}phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503382D          

 54 58  0  0  0  0            999 V2000
   -2.8579    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 54  2  0  0  0  0
  5 54  1  0  0  0  0
M  END

     RDKit          3D

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 29 72  1  0
 31 73  1  0
 34 75  1  0
 38 76  1  0
 38 77  1  0
 38 78  1  0
 40 79  1  0
 44 80  1  0
 44 81  1  0
 44 82  1  0
 46 83  1  0
 48 84  1  0
 52 85  1  0
 52 86  1  0
 52 87  1  0
 54 88  1  0
M  END


  Mrv1533004201503382D          

 54 58  0  0  0  0            999 V2000
   -2.8579    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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 O   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
    4.2868   -0.0000    0.0000 C   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
    5.0013    2.0625    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 22 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  2  0  0  0  0
 26 39  1  0  0  0  0
 21 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 48 53  2  0  0  0  0
 40 53  1  0  0  0  0
 13 54  2  0  0  0  0
  5 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(C=CC2=CC=C3OC(C(OC3=C2)C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)C2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H34O14/c1-21(41)47-31-13-28(14-32(19-31)48-22(2)42)8-7-27-9-11-36-37(15-27)54-39(29-10-12-35(51-25(5)45)38(18-29)52-26(6)46)40(53-36)30-16-33(49-23(3)43)20-34(17-30)50-24(4)44/h7-20,39-40H,1-6H3

> <INCHI_KEY>
KAQQOVHKJUUWBV-UHFFFAOYSA-N

> <FORMULA>
C40H34O14

> <MOLECULAR_WEIGHT>
738.698

> <EXACT_MASS>
738.194855775

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
77.33600289067596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.038265597333333

> <ALOGPS_LOGS>
-6.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.653112429211536

> <JCHEM_POLAR_SURFACE_AREA>
176.26

> <JCHEM_REFRACTIVITY>
187.83019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   54                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   16                                                       
CONECT   26   22   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   26                                                       
CONECT   40   21   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48   40                                                       
CONECT   54   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-(Acetyloxy)-5-{3-[3,5-bis(acetyloxy)phenyl]-7-{2-[3,5-bis(acetyloxy)phenyl]ethenyl}-2,3-dihydro-1,4-benzodioxin-2-yl}phenyl acetic acid	Generator

Chemical Formula

C₄₀H₃₄O₁₄

Average Mass

738.6980 Da

Monoisotopic Mass

738.19486 Da

IUPAC Name

3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate

Traditional Name

3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(C=CC2=CC=C3OC(C(OC3=C2)C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)C2=CC(OC(C)=O)=CC(OC(C)=O)=C2)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C40H34O14/c1-21(41)47-31-13-28(14-32(19-31)48-22(2)42)8-7-27-9-11-36-37(15-27)54-39(29-10-12-35(51-25(5)45)38(18-29)52-26(6)46)40(53-36)30-16-33(49-23(3)43)20-34(17-30)50-24(4)44/h7-20,39-40H,1-6H3

InChI Key

KAQQOVHKJUUWBV-UHFFFAOYSA-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
Senna garrettiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenolignans. These are non-conventional lignans that derived from stilbene. They are characterized by a p-dioxin ring substituted at one carbon atom by a C3C6 (phenylpropan) group and fused to one ring of the stilbene moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Stilbenolignans

Sub Class

Not Available

Direct Parent

Stilbenolignans

Alternative Parents

Substituents

Stilbenolignan skeleton
Hexacarboxylic acid or derivatives
2-phenylbenzo-1,4-dioxane
Phenylbenzodioxane
Stilbene
Benzo-1,4-dioxane
Benzodioxane
Phenol ester
Phenoxy compound
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Para-dioxin
Benzenoid
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	5.5	ALOGPS
logP	5.04	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	176.26 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	187.83 m³·mol⁻¹	ChemAxon
Polarizability	77.34 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

75178414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate (NP0149744)

MOL for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

3D MOL for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

3D SDF for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

3D-SDF for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

PDB for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

3D PDB for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

SMILES for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

INCHI for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

Structure for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)

3D Structure for NP0149744 (3-(acetyloxy)-5-(2-{3-[3,4-bis(acetyloxy)phenyl]-2-[3,5-bis(acetyloxy)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl}ethenyl)phenyl acetate)