NP-MRD: Showing NP-Card for 4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol (NP0289898)

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Record Information

Version

2.0

Created at

2022-09-09 20:18:41 UTC

Updated at

2022-09-09 20:18:41 UTC

NP-MRD ID

NP0289898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol

Description

4'-[(R)-hydroxy[(2S)-oxiran-2-yl]methyl]-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. 4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol is found in Eurycoma longifolia. Based on a literature review very few articles have been published on 4'-[(R)-hydroxy[(2S)-oxiran-2-yl]methyl]-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222182D          

 28 30  0  0  1  0            999 V2000
   -1.0164    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 O   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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -3.9620   -3.6705    1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -3.1822    1.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -2.0377    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796   -1.3614    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -0.1946   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073    0.4854   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    1.5708   -1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    2.2169   -2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539    1.5040   -2.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8340    0.2550   -0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358   -0.4451    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    0.0164    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514    0.8774    1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.3328    2.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5567    1.4234   -0.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5215    2.7137    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    0.6640    0.5405 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5367   -0.7294    1.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    0.3734    1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694    0.0373   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.3981   -0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.2644   -1.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.6714   -2.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612   -1.5850    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -2.2593    1.5882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4109   -1.6800    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    0.1120   -0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399    2.0288   -1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6349    1.6910    3.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    3.0762    2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579    2.5668    3.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    1.9821    1.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    1.5386   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    3.0563    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6330    0.9062    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285   -1.3909    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085   -1.2943    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.2870   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060   -2.3706   -3.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -2.1089   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -0.7766   -3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -3.0873    2.1049 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  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 27  2  0
 27 28  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 27  3  1  0
 24 12  1  0
 22 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 28 52  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 18 43  1  6
 19 44  1  0
 20 45  1  6
 21 46  1  0
 21 47  1  0
M  END


  Mrv1652309092222182D          

 28 30  0  0  1  0            999 V2000
   -1.0164    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    7.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    6.9020    0.0000 O   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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 17 23  1  0  0  0  0
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 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 27  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\CO)=CC(=C1O)C1=C(OC)C=C(C=C1OC)[C@@H](O)[C@@H]1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-25-15-9-13(20(23)18-11-28-18)10-16(26-2)19(15)14-7-12(5-4-6-22)8-17(27-3)21(14)24/h4-5,7-10,18,20,22-24H,6,11H2,1-3H3/b5-4+/t18-,20+/m0/s1

> <INCHI_KEY>
RVUMFJDIVFCDEA-LJGXYGFNSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.259004003545314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4'-[(R)-hydroxy[(2S)-oxiran-2-yl]methyl]-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol

> <JCHEM_LOGP>
1.820141886333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.307009651897069

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.385657403629303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526381454445233

> <JCHEM_POLAR_SURFACE_AREA>
100.91000000000001

> <JCHEM_REFRACTIVITY>
104.93000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4'-[(R)-hydroxy((2S)-oxiran-2-yl)methyl]-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.897  15.194   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.231  14.424   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.231  12.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.565  12.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.565  10.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.898   9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.898   8.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.232   7.494   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.232   5.954   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.231   9.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897  10.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  10.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.770  12.114   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.104  12.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104   9.804   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437   7.494   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.771   8.264   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.437   5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.770   7.494   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.897   7.494   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.231   8.264   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.897  12.114   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.564  12.884   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20                                                       
CONECT   23   17   24                                                       
CONECT   24   23   12   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   11    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Mass

388.4160 Da

Monoisotopic Mass

388.15220 Da

IUPAC Name

4'-[(R)-hydroxy[(2S)-oxiran-2-yl]methyl]-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol

Traditional Name

4'-[(R)-hydroxy((2S)-oxiran-2-yl)methyl]-5-[(1E)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\CO)=CC(=C1O)C1=C(OC)C=C(C=C1OC)[C@@H](O)[C@@H]1CO1

InChI Identifier

InChI=1S/C21H24O7/c1-25-15-9-13(20(23)18-11-28-18)10-16(26-2)19(15)14-7-12(5-4-6-22)8-17(27-3)21(14)24/h4-5,7-10,18,20,22-24H,6,11H2,1-3H3/b5-4+/t18-,20+/m0/s1

InChI Key

RVUMFJDIVFCDEA-LJGXYGFNSA-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
Eurycoma longifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Cinnamyl alcohol
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Phenol
Secondary alcohol
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Alcohol
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	1.82	ChemAxon
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	100.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.93 m³·mol⁻¹	ChemAxon
Polarizability	41.26 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

163041299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol (NP0289898)

MOL for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

3D MOL for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

3D SDF for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

3D-SDF for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

PDB for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

3D PDB for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

SMILES for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

INCHI for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

Structure for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)

3D Structure for NP0289898 (4'-[(r)-hydroxy((2s)-oxiran-2-yl)methyl]-5-[(1e)-3-hydroxyprop-1-en-1-yl]-2',3,6'-trimethoxy-[1,1'-biphenyl]-2-ol)