NP-MRD: Showing NP-Card for 3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol (NP0036910)

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Record Information

Version

2.0

Created at

2021-06-20 19:57:39 UTC

Updated at

2021-06-30 00:08:49 UTC

NP-MRD ID

NP0036910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

Provided By

JEOL Database JEOL Logo

Description

Gingerdiol belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol. 3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol is found in Aframomum melegueta and Zingiber officinale. 3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol was first documented in 2011 (PMID: 21954969). Based on a literature review a small amount of articles have been published on Gingerdiol (PMID: 30080359) (PMID: 25063389) (PMID: 23066935) (PMID: 23701129).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121573D          

 49 49  0  0  0  0            999 V2000
    0.1951   -7.1262    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -7.4497    2.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1405   -6.3564    3.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9045   -5.0439    2.8659 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5313   -4.0222    3.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3532   -2.7274    3.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9860   -1.9039    4.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.9337    2.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8586   -0.5797    2.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2580    0.2994    3.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.0816    1.2011 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5594    1.4064    1.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5218    2.0267   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.7654   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    2.3221   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.1344   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.6685   -4.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.4091   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6618    4.5350   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    2.8483   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -7.9836   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8704   -6.8973    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6256   -7.6404    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -6.7299    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -6.1722    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6587    3.0284    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
  8  6  1  0  0  0  0
 13 21  2  0  0  0  0
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  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  7 34  1  0  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.1951   -7.1262    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -7.4497    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -6.3564    3.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7905    0.0816    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5446    1.7654   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3910    3.4091   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6618    4.5350   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    2.8483   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121573D          

 49 49  0  0  0  0            999 V2000
    0.1951   -7.1262    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -7.4497    2.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4988    2.3221   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  0  0  0  0
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 18 19  1  0  0  0  0
 12 11  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15 44  1  0  0  0  0
 14 43  1  0  0  0  0
 21 49  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
  9 37  1  1  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  6 33  1  1  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
 17 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 10 38  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  7 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m0/s1

> <INCHI_KEY>
QYXKQNMJTHPKBP-LSDHHAIUSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.407

> <EXACT_MASS>
296.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.86080553675613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.1803175429999997

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871448101532625

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27705761923528

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208398973095154

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
84.2477

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    0.1951   -7.1262    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -7.4497    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -6.3564    3.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -5.0439    2.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -4.0222    3.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -2.7274    3.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9860   -1.9039    4.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.9337    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.5797    2.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2580    0.2994    3.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.0816    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.4064    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    2.0267   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.7654   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    2.3221   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.1344   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.6685   -4.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.4091   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    4.2245   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    4.5350   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    2.8483   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -7.9836   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -6.2740    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -6.8973    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -8.3799    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -7.6404    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -6.7299    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -6.1722    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -5.2379    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -4.6347    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -3.7818    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -4.4733    4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -2.9584    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.4358    5.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.7494    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -2.5270    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.7224    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.2464    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.2703    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.6024    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    1.2454    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.1186    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.1270   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    2.1251   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    4.1966   -4.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    5.0757   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.6325   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    5.1928   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    3.0284    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  8  6  1  0
 13 21  2  0
  6  5  1  0
 21 18  1  0
  5  4  1  0
 18 16  2  0
  4  3  1  0
 13 12  1  0
  3  2  1  0
 15 14  2  0
 18 19  1  0
 12 11  1  0
 16 17  1  0
 19 20  1  0
 11  9  1  0
  9 10  1  0
 14 13  1  0
  2  1  1  0
  9  8  1  0
  6  7  1  0
 15 44  1  0
 14 43  1  0
 21 49  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
  9 37  1  1
  8 35  1  0
  8 36  1  0
  6 33  1  1
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
  2 25  1  0
  2 26  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 10 38  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  7 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.195  -7.126   0.629  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.549  -7.450   2.072  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.141  -6.356   3.062  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.905  -5.044   2.866  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.531  -4.022   3.942  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.353  -2.727   3.877  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.986  -1.904   4.990  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.129  -1.934   2.580  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.859  -0.580   2.581  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.258   0.299   3.531  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.791   0.082   1.201  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.559   1.406   1.163  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.522   2.027  -0.214  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.545   1.765  -1.138  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.499   2.322  -2.415  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.428   3.134  -2.764  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.406   3.668  -4.024  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.391   3.409  -1.865  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.402   4.224  -2.354  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.662   4.535  -1.461  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.443   2.848  -0.589  0.00  0.00           C+0
HETATM   22  H   UNK     0       0.420  -7.984  -0.014  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.770  -6.274   0.256  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.870  -6.897   0.527  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.041  -8.380   2.354  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.626  -7.640   2.150  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.323  -6.730   4.077  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.938  -6.172   2.983  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.983  -5.238   2.902  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.677  -4.635   1.877  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.538  -3.782   3.876  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.667  -4.473   4.934  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.420  -2.958   3.983  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.105  -2.436   5.798  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.053  -1.749   2.461  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.469  -2.527   1.724  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.906  -0.722   2.870  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.070  -0.246   4.326  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.742   0.270   0.937  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.196  -0.602   0.445  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.603   1.245   1.462  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.144   2.119   1.887  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.382   1.127  -0.867  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.289   2.125  -3.132  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.584   4.197  -4.054  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.295   5.076  -0.582  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.210   3.632  -1.172  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.359   5.193  -1.989  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.659   3.028   0.141  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25   26                                             
CONECT    3    4    2   27   28                                             
CONECT    4    5    3   29   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6    8    5    7   33                                             
CONECT    7    6   34                                                       
CONECT    8    6    9   35   36                                             
CONECT    9   11   10    8   37                                             
CONECT   10    9   38                                                       
CONECT   11   12    9   39   40                                             
CONECT   12   13   11   41   42                                             
CONECT   13   21   12   14                                                  
CONECT   14   15   13   43                                                  
CONECT   15   16   14   44                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   45                                                       
CONECT   18   21   16   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   46   47   48                                             
CONECT   21   13   18   49                                                  
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
    0.1951   -7.1262    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -7.4497    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -6.3564    3.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -5.0439    2.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -4.0222    3.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -2.7274    3.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9860   -1.9039    4.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291   -1.9337    2.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.5797    2.5812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2580    0.2994    3.5305 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    0.0816    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.4064    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    2.0267   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5446    1.7654   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    2.3221   -2.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.1344   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.6685   -4.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    3.4091   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    4.2245   -2.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    4.5350   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    2.8483   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -7.9836   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703   -6.2740    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -6.8973    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -8.3799    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -7.6404    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232   -6.7299    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9379   -6.1722    2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -5.2379    2.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6766   -4.6347    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -3.7818    3.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -4.4733    4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -2.9584    3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -2.4358    5.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.7494    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -2.5270    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -0.7224    2.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.2464    4.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.2703    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.6024    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6029    1.2454    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.1186    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.1270   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    2.1251   -3.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    4.1966   -4.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    5.0757   -0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.6325   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    5.1928   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587    3.0284    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
  8  6  1  0
 13 21  2  0
  6  5  1  0
 21 18  1  0
  5  4  1  0
 18 16  2  0
  4  3  1  0
 13 12  1  0
  3  2  1  0
 15 14  2  0
 18 19  1  0
 12 11  1  0
 16 17  1  0
 19 20  1  0
 11  9  1  0
  9 10  1  0
 14 13  1  0
  2  1  1  0
  9  8  1  0
  6  7  1  0
 15 44  1  0
 14 43  1  0
 21 49  1  0
 12 41  1  0
 12 42  1  0
 11 39  1  0
 11 40  1  0
  9 37  1  1
  8 35  1  0
  8 36  1  0
  6 33  1  1
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  3 27  1  0
  3 28  1  0
  2 25  1  0
  2 26  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 10 38  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  7 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈O₄

Average Mass

296.4070 Da

Monoisotopic Mass

296.19876 Da

IUPAC Name

(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

Traditional Name

(3R,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15+/m0/s1

InChI Key

QYXKQNMJTHPKBP-LSDHHAIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aframomum melegueta	JEOL database	Groblacher, B., et al, J. Nat. Prod. 75, 1393 (2012)
Zingiber officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gingerdiols. Gingerdiols are compounds containing a gingerdiol moiety, which is structurally characterized by a 4-hydroxy-3-methoxyphenyl group substituted at the C6 carbon atom by an alkane-2,4-diol.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Gingerdiol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Secondary alcohol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen 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	3.16	ALOGPS
logP	3.18	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	84.25 m³·mol⁻¹	ChemAxon
Polarizability	34.86 Å³	ChemAxon
Number of Rings	1	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

9544866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11369949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun M, Yang YP, Li YJ, Du J, Chen QF, Meng J: [Study on Chemical Composition of Zingiberis Rhizome Carbonisata]. Zhong Yao Cai. 2016 Feb;39(2):307-11. [PubMed:30080359 ]
Lin RJ, Chen CY, Lu CM, Ma YH, Chung LY, Wang JJ, Lee JD, Yen CM: Anthelmintic constituents from ginger (Zingiber officinale) against Hymenolepis nana. Acta Trop. 2014 Dec;140:50-60. doi: 10.1016/j.actatropica.2014.07.009. Epub 2014 Jul 22. [PubMed:25063389 ]
Lv L, Chen H, Soroka D, Chen X, Leung T, Sang S: 6-gingerdiols as the major metabolites of 6-gingerol in cancer cells and in mice and their cytotoxic effects on human cancer cells. J Agric Food Chem. 2012 Nov 14;60(45):11372-7. doi: 10.1021/jf303879b. Epub 2012 Nov 6. [PubMed:23066935 ]
Feng T, Su J, Ding ZH, Zheng YT, Li Y, Leng Y, Liu JK: Chemical constituents and their bioactivities of "Tongling White Ginger" (Zingiber officinale). J Agric Food Chem. 2011 Nov 9;59(21):11690-5. doi: 10.1021/jf202544w. Epub 2011 Oct 7. [PubMed:21954969 ]
Chen H, Soroka DN, Haider J, Ferri-Lagneau KF, Leung T, Sang S: [10]-Gingerdiols as the major metabolites of [10]-gingerol in zebrafish embryos and in humans and their hematopoietic effects in zebrafish embryos. J Agric Food Chem. 2013 Jun 5;61(22):5353-60. doi: 10.1021/jf401501s. Epub 2013 May 23. [PubMed:23701129 ]
Groblacher, B., et al. (2012). Groblacher, B., et al, J. Nat. Prod. 75, 1393 (2012). J. Nat. Prod..

Showing NP-Card for 3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol (NP0036910)

MOL for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

3D MOL for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

3D SDF for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

3D-SDF for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

PDB for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

3D PDB for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

SMILES for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

INCHI for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

Structure for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)

3D Structure for NP0036910 (3R,5S-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol)