NP-MRD: Showing NP-Card for 1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one (NP0219423)

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Record Information

Version

2.0

Created at

2022-09-05 20:24:16 UTC

Updated at

2022-09-05 20:24:16 UTC

NP-MRD ID

NP0219423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one

Description

1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one is found in Nectandra puberula. 1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520112D          

 26 28  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   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   -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
    0.0000   -1.6500    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   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -2.4750    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
    3.5724   -2.8875    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    7.3545    0.8131    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4971   -0.2652    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1534   -0.2226    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127    0.9168   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    0.9813   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -0.1036   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.1234   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.2867    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2634    1.6652    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.1928   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3979    1.1502   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    0.5408    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    0.9197    2.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.4612    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6736    0.8487    1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    0.7487    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4644    0.2803   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5429   -0.1029   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827   -0.0035   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -0.5245   -2.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -0.8018   -1.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7392    0.0883   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126   -1.2502    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -1.3127    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4244    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -3.6105    1.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4097    1.1472   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    1.6812    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3672    0.5080    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    1.7797   -0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    1.8513   -0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -1.1882   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486    0.4628   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.4147    1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.2226    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    2.3389    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    1.6827    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692   -0.8208   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.8765   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.7426   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.6040   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    1.2241    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7356    1.0509    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -0.3194   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5926   -1.8691   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3216   -0.6227   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890   -2.1278    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -3.5592    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -4.3863    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -4.0127    0.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
  6 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24  3  1  0
 19 14  1  0
 18 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  1
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  6
 11 39  1  0
 11 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 21 45  1  0
 21 46  1  0
 19 44  1  0
 23 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv1533004171520112D          

 26 28  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 C   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   -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
    0.0000   -1.6500    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   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -2.4750    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
    3.5724   -2.8875    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584   -4.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(CC(C)C(C)C(=O)C2=CC=C3OCOC3=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14H,9,12H2,1-4H3

> <INCHI_KEY>
GRBCXNICXUJJIW-UHFFFAOYSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.418

> <EXACT_MASS>
356.162373873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.020564420452445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.392266795333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.881060939063428

> <JCHEM_PKA_STRONGEST_BASIC>
-4.363306723511449

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
98.20110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.480  -7.960   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.854  -9.367   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.322  -9.206   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   14                                                       
CONECT   23    6   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₅

Average Mass

356.4180 Da

Monoisotopic Mass

356.16237 Da

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC(C)C(C)C(=O)C2=CC=C3OCOC3=C2)C=C1OC

InChI Identifier

InChI=1S/C21H24O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14H,9,12H2,1-4H3

InChI Key

GRBCXNICXUJJIW-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
Nectandra puberula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Dibenzylbutane lignans

Sub Class

Not Available

Direct Parent

Dibenzylbutane lignans

Alternative Parents

Substituents

Dibenzylbutane lignan skeleton
Butyrophenone
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Phenylpropane
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.27	ALOGPS
logP	4.39	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	17.88	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.2 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one (NP0219423)

MOL for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

3D MOL for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

3D SDF for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

3D-SDF for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

PDB for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

3D PDB for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

SMILES for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

INCHI for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

Structure for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)

3D Structure for NP0219423 (1-(2h-1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutan-1-one)