NP-MRD: Showing NP-Card for [(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate (NP0303546)

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Record Information

Version

2.0

Created at

2022-09-10 17:59:48 UTC

Updated at

2022-09-10 17:59:48 UTC

NP-MRD ID

NP0303546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

Description

Octadecanoic acid [(2S)-2alpha-(3-methoxy-4-hydroxyphenyl)-4beta-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3beta-yl]methyl ester belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. [(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate is found in Tephrosia vogelii. Based on a literature review very few articles have been published on Octadecanoic acid [(2S)-2alpha-(3-methoxy-4-hydroxyphenyl)-4beta-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3beta-yl]methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102219592D          

 45 47  0  0  1  0            999 V2000
    3.7865  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7419  -17.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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 37 45  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
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   10.8891    1.4950    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 16 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  1
 35 94  1  1
 36 95  1  0
 36 96  1  0
 38 97  1  0
 39 98  1  0
 41 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
 34 92  1  0
 34 93  1  0
 23 84  1  1
 25 85  1  0
 26 86  1  0
 28 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
M  END


  Mrv1652309102219592D          

 45 47  0  0  1  0            999 V2000
    3.7865  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3588  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0733  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7878  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2167  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9312  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6457  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3601  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0746  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7891  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5036  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2180  -14.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9325  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9325  -16.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6470  -14.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3614  -15.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0759  -14.8411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1621  -14.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5491  -13.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7644  -13.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1513  -13.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229  -12.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7098  -11.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1075  -12.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2790  -11.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0636  -11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7206  -12.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9691  -13.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3816  -14.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8296  -15.1766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0011  -15.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7857  -16.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3988  -15.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1835  -15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3550  -16.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1396  -17.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7419  -17.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9134  -18.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3003  -18.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9573  -17.0455    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 24 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 37 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H](CC2=CC=C(O)C(OC)=C2)CO[C@@H]1C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(41)44-28-32-31(24-29-20-22-33(39)35(25-29)42-2)27-45-38(32)30-21-23-34(40)36(26-30)43-3/h20-23,25-26,31-32,38-40H,4-19,24,27-28H2,1-3H3/t31-,32-,38+/m0/s1

> <INCHI_KEY>
SZWINFKJFCQUBG-KPUYCTTMSA-N

> <FORMULA>
C38H58O7

> <MOLECULAR_WEIGHT>
626.875

> <EXACT_MASS>
626.418254208

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.58503658579393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

> <JCHEM_LOGP>
10.115501547333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.423201531141578

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.751300225120712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.037865172611255

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
179.98699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.068 -27.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.402 -28.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.735 -27.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.069 -28.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.403 -27.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.737 -28.473   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.070 -27.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.404 -28.473   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.738 -27.703   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.071 -28.473   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.405 -27.703   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.739 -28.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.072 -27.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.406 -28.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.740 -27.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.073 -28.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.407 -27.703   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.741 -28.473   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      29.741 -30.013   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      31.074 -27.703   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      32.408 -28.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.742 -27.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.903 -26.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.758 -25.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.294 -25.617   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.149 -24.587   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.469 -23.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      29.325 -22.050   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      31.934 -22.604   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.254 -21.098   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      33.719 -20.622   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.078 -23.635   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      35.409 -25.852   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      36.179 -27.185   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.149 -28.330   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.469 -29.836   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.933 -30.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.078 -29.281   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      39.542 -29.757   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.863 -31.264   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      41.327 -31.740   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      38.718 -32.294   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      39.038 -33.800   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      37.894 -34.831   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      37.254 -31.818   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   24                                                       
CONECT   33   23   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   22   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   37                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
Octadecanoate [(2S)-2a-(3-methoxy-4-hydroxyphenyl)-4b-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3b-yl]methyl ester	Generator
Octadecanoate [(2S)-2alpha-(3-methoxy-4-hydroxyphenyl)-4beta-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3beta-yl]methyl ester	Generator
Octadecanoate [(2S)-2α-(3-methoxy-4-hydroxyphenyl)-4β-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3β-yl]methyl ester	Generator
Octadecanoic acid [(2S)-2a-(3-methoxy-4-hydroxyphenyl)-4b-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3b-yl]methyl ester	Generator
Octadecanoic acid [(2S)-2α-(3-methoxy-4-hydroxyphenyl)-4β-(3-methoxy-4-hydroxybenzyl)tetrahydrofuran-3β-yl]methyl ester	Generator

Chemical Formula

C₃₈H₅₈O₇

Average Mass

626.8750 Da

Monoisotopic Mass

626.41825 Da

IUPAC Name

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

Traditional Name

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H](CC2=CC=C(O)C(OC)=C2)CO[C@@H]1C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C38H58O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(41)44-28-32-31(24-29-20-22-33(39)35(25-29)42-2)27-45-38(32)30-21-23-34(40)36(26-30)43-3/h20-23,25-26,31-32,38-40H,4-19,24,27-28H2,1-3H3/t31-,32-,38+/m0/s1

InChI Key

SZWINFKJFCQUBG-KPUYCTTMSA-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
Tephrosia vogelii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxolane
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	10.12	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	179.99 m³·mol⁻¹	ChemAxon
Polarizability	76.59 Å³	ChemAxon
Number of Rings	3	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

102280073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate (NP0303546)

MOL for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

3D MOL for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

3D SDF for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

3D-SDF for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

PDB for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

3D PDB for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

SMILES for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

INCHI for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

Structure for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)

3D Structure for NP0303546 ([(2s,3r,4r)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate)