NP-MRD: Showing NP-Card for 4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol (NP0319998)

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Record Information

Version

2.0

Created at

2022-09-11 21:19:29 UTC

Updated at

2022-09-11 21:19:29 UTC

NP-MRD ID

NP0319998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

Description

(8R,8'R,9S)-9-Hydroxy-3,4-dimethoxy-3',4'-methylenoxy-9,9'-epoxylignan, also known as 3,4-dimethoxy-3,4-desmethylenecubebin, belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety (8R,8'R,9S)-9-Hydroxy-3,4-dimethoxy-3',4'-methylenoxy-9,9'-epoxylignan is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308042D          

 27 30  0  0  0  0            999 V2000
   10.0991   -1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860   -2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 19  1  0  0  0  0
 25 11  1  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.8459   -1.5379    1.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4311   -0.7503    0.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -0.6397    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -1.2961    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693   -1.1834    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -0.4090   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -0.3752   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    0.6737    0.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3503    0.5106   -0.1388 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0303   -0.4865    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573   -0.6708    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -1.6110   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433   -1.7789   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282   -1.0177   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897   -0.0758    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.0656    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    0.5487    1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0453   -0.2644    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -0.9668   -0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730    1.9199    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    2.7874   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.0660   -0.2946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5856    2.0721   -1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    0.2319   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6578    0.1268   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    0.7891   -1.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650    1.6037   -2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -2.6189    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8915   -1.2593    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -1.3623    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -1.9046    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -1.7203    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -0.2440   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -1.3677   -0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.6431    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    0.1840   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -1.4716    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.1151    1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.2252   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -2.5134   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    0.8172    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9035    0.3692    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628   -0.9519    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878    1.9998    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    2.1779   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    2.5166    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    2.2789   -2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.8324   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2433    2.2827   -2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.2693   -2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    1.0510   -3.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 26  1  0
 26 27  1  0
 25 24  1  0
 24  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 16  2  0
 16 15  1  0
 15 14  2  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 14 13  1  0
 13 12  2  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 22  8  1  0
 12 11  1  0
 17 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 24 48  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  6
 10 37  1  0
 10 38  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 13 40  1  0
 12 39  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  1
 23 47  1  0
  5 32  1  0
  4 31  1  0
M  END


  Mrv0541 05061308042D          

 27 30  0  0  0  0            999 V2000
   10.0991   -1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9276   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -2.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1322   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7014   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5299   -1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5485    0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860   -2.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -0.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 10  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23 17  1  0  0  0  0
 24  2  1  0  0  0  0
 24 19  1  0  0  0  0
 25 11  1  0  0  0  0
 25 21  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

> <INCHI_KEY>
FDXPFHFRXMBVEU-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86581191014674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.246354091333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.165547712034174

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036085506522465

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
98.6671

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      18.852  -3.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.532  -1.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.634  -4.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.098  -4.591   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.849  -2.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.458  -1.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.283   1.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.313  -2.609   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.529  -0.626   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.243  -3.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.922  -2.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.559   0.518   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.091   0.357   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.707  -4.036   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.067  -1.023   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.789   1.852   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3    5   14                                                       
CONECT    4    6   13                                                       
CONECT    5    3   17                                                       
CONECT    6    4   18                                                       
CONECT    7   13   15                                                       
CONECT    8   14   16                                                       
CONECT    9   14   19                                                       
CONECT   10   13   20                                                       
CONECT   11   15   25                                                       
CONECT   12   26   27                                                       
CONECT   13    4    7   10                                                  
CONECT   14    3    8    9                                                  
CONECT   15    7   11   16                                                  
CONECT   16    8   15   21                                                  
CONECT   17    5   19   23                                                  
CONECT   18    6   20   26                                                  
CONECT   19    9   17   24                                                  
CONECT   20   10   18   27                                                  
CONECT   21   16   22   25                                                  
CONECT   22   21                                                            
CONECT   23    1   17                                                       
CONECT   24    2   19                                                       
CONECT   25   11   21                                                       
CONECT   26   12   18                                                       
CONECT   27   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
3,4-Dimethoxy-3,4-desmethylenecubebin	HMDB

Chemical Formula

C₂₁H₂₄O₆

Average Mass

372.4117 Da

Monoisotopic Mass

372.15729 Da

IUPAC Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

Traditional Name

4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CC2C(CC3=CC4=C(OCO4)C=C3)COC2O)C=C1

InChI Identifier

InChI=1S/C21H24O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

InChI Key

FDXPFHFRXMBVEU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactols

Alternative Parents

Substituents

Dibenzylbutyrolactol
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Hemiacetal
Ether
Organoheterocyclic compound
Acetal
Oxacycle
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	2.51	ALOGPS
logP	3.25	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.67 m³·mol⁻¹	ChemAxon
Polarizability	38.87 Å³	ChemAxon
Number of Rings	4	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

HMDB0032733

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013341

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

14189058

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol (NP0319998)

MOL for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

3D MOL for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

3D SDF for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

3D-SDF for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

PDB for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

3D PDB for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

SMILES for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

INCHI for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

Structure for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)

3D Structure for NP0319998 (4-(2h-1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol)