NP-MRD: Showing NP-Card for 3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid (NP0285012)

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Record Information

Version

2.0

Created at

2022-09-09 12:59:15 UTC

Updated at

2022-09-09 12:59:15 UTC

NP-MRD ID

NP0285012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid

Description

3-[(3,4-Dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid is found in Trachelospermum jasminoides. 3-[(3,4-Dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515092D          

 29 30  0  0  0  0            999 V2000
   -0.7734    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.2656    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
    1.3465   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -6.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -5.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -2.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    0.0574    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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -4.6511    2.3789   -2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289    1.6877   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1727    0.9820   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8335    0.9307   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173    0.2157    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    0.2099    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -0.8948    0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3166   -0.7513   -1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -2.1761    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -2.7036    1.8631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -2.8302   -0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2648   -0.9092    0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8759   -2.0690   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -2.2165    0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    0.3578    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    0.5408    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    1.0311    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    1.2112    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    0.8891    0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.0490    0.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9203    1.5498    2.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5639    0.4020   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    0.0925   -1.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.4025   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.2324   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111   -0.4747    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535   -0.4139    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763    0.2952   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4234    0.3421   -0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.6602   -3.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    2.9353   -3.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    3.0868   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    1.4843   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    1.2329    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    0.1114    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.1561   -1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -2.1456    2.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714   -3.7438    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2764   -1.0883    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -3.0429    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.9268   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088   -3.1459    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.5307   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    1.2639    0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.2499    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    1.5928    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753    1.8088    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    0.8892    2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.5214    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2988   -1.3023   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.3440   -3.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.7455   -3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -0.1525   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -1.0394    2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3873   -0.9568    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1460   -0.1342   -0.0267 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  1  0
  6  7  1  0
  7  8  1  6
  7 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
 12 39  1  1
 13 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 10 37  1  0
 10 38  1  0
 26 54  1  0
 27 55  1  0
 29 56  1  0
M  END


  Mrv1533004171515092D          

 29 30  0  0  0  0            999 V2000
   -0.7734    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -1.2656    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
    1.3465   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665   -5.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -5.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560   -6.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -5.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -2.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9869    0.0574    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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC(O)(C(CO)CC2=CC=C(OC)C(OC)=C2)C(N)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO7/c1-27-17-7-5-13(9-19(17)29-3)8-15(12-23)21(26,20(22)25)11-14-4-6-16(24)18(10-14)28-2/h4-7,9-10,15,23-24,26H,8,11-12H2,1-3H3,(H2,22,25)

> <INCHI_KEY>
QHRABXYWCDWVQB-UHFFFAOYSA-N

> <FORMULA>
C21H27NO7

> <MOLECULAR_WEIGHT>
405.447

> <EXACT_MASS>
405.178752213

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.45573390826405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.1044869726666657

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.486843663241

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941914361458672

> <JCHEM_PKA_STRONGEST_BASIC>
-2.645879977078704

> <JCHEM_POLAR_SURFACE_AREA>
131.47

> <JCHEM_REFRACTIVITY>
106.88629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide

> <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      -1.444   1.595   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.044   1.993   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.133   0.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.620   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.709   0.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.311  -1.274   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.400  -2.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.514  -4.249   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.115  -5.736   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.090  -4.939   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -6.028   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.179  -6.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.780  -7.515   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.869  -8.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.471 -10.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.983 -10.490   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.585 -11.978   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.894  -9.402   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.407  -9.800   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.318  -8.711   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.293  -7.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.179  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.780  -2.362   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       7.666  -4.249   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.823  -1.672   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.734  -0.583   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.753  -0.982   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.842   0.107   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13   23                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   14                                                       
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    6   27                                                       
CONECT   27   26    3   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
3-[(3,4-Dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidate	Generator

Chemical Formula

C₂₁H₂₇NO₇

Average Mass

405.4470 Da

Monoisotopic Mass

405.17875 Da

IUPAC Name

3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide

Traditional Name

3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanamide

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(O)(C(CO)CC2=CC=C(OC)C(OC)=C2)C(N)=O)=CC=C1O

InChI Identifier

InChI=1S/C21H27NO7/c1-27-17-7-5-13(9-19(17)29-3)8-15(12-23)21(26,20(22)25)11-14-4-6-16(24)18(10-14)28-2/h4-7,9-10,15,23-24,26H,8,11-12H2,1-3H3,(H2,22,25)

InChI Key

QHRABXYWCDWVQB-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
Trachelospermum jasminoides	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
Methoxyphenol
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
Tertiary alcohol
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organic oxygen 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	1.25	ALOGPS
logP	1.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.47 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	106.89 m³·mol⁻¹	ChemAxon
Polarizability	42.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

21145732

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid (NP0285012)

MOL for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

3D MOL for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

3D SDF for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

3D-SDF for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

PDB for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

3D PDB for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

SMILES for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

INCHI for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

Structure for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)

3D Structure for NP0285012 (3-[(3,4-dimethoxyphenyl)methyl]-2,4-dihydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanimidic acid)