NP-MRD: Showing NP-Card for 3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2 (NP0024172)

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Record Information

Version

2.0

Created at

2021-06-19 16:37:36 UTC

Updated at

2021-06-29 23:48:19 UTC

NP-MRD ID

NP0024172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2

Provided By

JEOL Database JEOL Logo

Description

3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2 is found in Artocarpus dadah. 3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2 was first documented in 2002 (Su, B.-N., et al.). Based on a literature review very few articles have been published on 5-[(E)-2-{3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}ethenyl]benzene-1,3-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118373D          

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M  END

     RDKit          3D

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  Mrv1652306192118373D          

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  7 35  1  0  0  0  0
  5 32  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  6 33  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C(=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1

> <INCHI_KEY>
BPJJUNOJJPFGCB-OAJJDEHYSA-N

> <FORMULA>
C19H22O5

> <MOLECULAR_WEIGHT>
330.38

> <EXACT_MASS>
330.146723808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.420068262427165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-{3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.990519074999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.212640588166064

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531141767671448

> <JCHEM_PKA_STRONGEST_BASIC>
-3.094053092527102

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
94.04590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-{3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.0159    2.8349   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    1.4442   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.4404   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.1384   -3.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.3247   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.2291   -4.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5512   -2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.7132   -2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.3046   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -2.4544   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -3.0661    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.2175    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -3.8256    2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -4.9548    3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -5.5102    4.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -6.6069    4.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -4.9698    5.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -3.8611    5.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -3.2943    6.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -3.2915    3.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.9991   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -2.4279   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.3057   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -0.8230   -4.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    3.1565   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    2.8587   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    3.5799   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    2.1444   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.7128   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.4534   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    1.8106   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.6394   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.2812   -5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.2999   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.9469   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.8496   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -3.4028    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -2.8772    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -5.4014    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -6.8810    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -5.4241    6.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -3.7918    6.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.4245    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -3.8785   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -2.8610   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.3455   -4.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0
 14 13  2  0
 10 11  1  0
 13 20  1  0
 11 12  2  0
 12 13  1  0
 18 17  1  0
 15 16  1  0
 22 23  1  0
 18 19  1  0
 23 24  1  0
 23  8  2  0
  8  7  1  0
 17 15  2  0
  7  5  1  0
  8  9  1  0
  5  2  1  0
 20 18  2  0
  2  1  1  0
  9 10  2  0
  2  3  1  0
 15 14  1  0
  5  6  1  0
 10 21  1  0
  2  4  1  0
 20 43  1  0
 17 41  1  0
 14 39  1  0
 22 45  1  0
  9 36  1  0
 21 44  1  0
 11 37  1  0
 12 38  1  0
 16 40  1  0
 19 42  1  0
 24 46  1  0
  7 34  1  0
  7 35  1  0
  5 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 33  1  0
  4 31  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.016   2.835  -3.341  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.555   1.444  -2.993  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.178   1.440  -1.595  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.596   1.138  -3.943  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.511   0.325  -3.156  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.840   0.229  -4.560  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.809   0.551  -2.367  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630  -0.713  -2.210  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.743  -1.305  -0.938  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.522  -2.454  -0.733  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.676  -3.066   0.595  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.664  -3.217   1.464  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.812  -3.826   2.795  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.614  -4.955   3.015  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.695  -5.510   4.292  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.469  -6.607   4.541  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.986  -4.970   5.358  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.179  -3.861   5.133  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.454  -3.294   6.140  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.083  -3.292   3.865  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.222  -2.999  -1.814  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.116  -2.428  -3.082  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.316  -1.306  -3.276  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.250  -0.823  -4.552  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.767   3.156  -2.647  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.388   2.859  -4.359  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.820   3.580  -3.315  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.016   2.144  -1.541  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.457   1.713  -0.819  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.590   0.453  -1.357  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.295   1.811  -3.846  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.060  -0.639  -2.888  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.034   0.281  -5.007  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.439   1.300  -2.864  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.586   0.947  -1.371  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.234  -0.850  -0.091  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.681  -3.403   0.838  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.662  -2.877   1.217  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.160  -5.401   2.190  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.896  -6.881   3.712  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.069  -5.424   6.339  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.624  -3.792   6.958  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.443  -2.425   3.724  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.847  -3.878  -1.684  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.651  -2.861  -3.923  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.397  -0.346  -4.658  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   28   29   30                                             
CONECT    4    2   31                                                       
CONECT    5    7    2    6   32                                             
CONECT    6    5   33                                                       
CONECT    7    8    5   34   35                                             
CONECT    8   23    7    9                                                  
CONECT    9    8   10   36                                                  
CONECT   10   11    9   21                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   38                                                  
CONECT   13   14   20   12                                                  
CONECT   14   13   15   39                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15   40                                                       
CONECT   17   18   15   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   42                                                       
CONECT   20   13   18   43                                                  
CONECT   21   22   10   44                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24    8                                                  
CONECT   24   23   46                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    0.0159    2.8349   -3.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    1.4442   -2.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.4404   -1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    1.1384   -3.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.3247   -3.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    0.2291   -4.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    0.5512   -2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -0.7132   -2.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.3046   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -2.4544   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -3.0661    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -3.2175    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -3.8256    2.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -4.9548    3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -5.5102    4.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -6.6069    4.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -4.9698    5.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791   -3.8611    5.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -3.2943    6.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -3.2915    3.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.9991   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157   -2.4279   -3.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156   -1.3057   -3.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -0.8230   -4.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    3.1565   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    2.8587   -4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    3.5799   -3.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0160    2.1444   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    1.7128   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900    0.4534   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    1.8106   -3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -0.6394   -2.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.2812   -5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    1.2999   -2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861    0.9469   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.8496   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6810   -3.4028    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615   -2.8772    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -5.4014    2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -6.8810    3.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -5.4241    6.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -3.7918    6.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -2.4245    3.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -3.8785   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505   -2.8610   -3.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -0.3455   -4.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  2  0
 14 13  2  0
 10 11  1  0
 13 20  1  0
 11 12  2  0
 12 13  1  0
 18 17  1  0
 15 16  1  0
 22 23  1  0
 18 19  1  0
 23 24  1  0
 23  8  2  0
  8  7  1  0
 17 15  2  0
  7  5  1  0
  8  9  1  0
  5  2  1  0
 20 18  2  0
  2  1  1  0
  9 10  2  0
  2  3  1  0
 15 14  1  0
  5  6  1  0
 10 21  1  0
  2  4  1  0
 20 43  1  0
 17 41  1  0
 14 39  1  0
 22 45  1  0
  9 36  1  0
 21 44  1  0
 11 37  1  0
 12 38  1  0
 16 40  1  0
 19 42  1  0
 24 46  1  0
  7 34  1  0
  7 35  1  0
  5 32  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  6 33  1  0
  4 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₅

Average Mass

330.3800 Da

Monoisotopic Mass

330.14672 Da

IUPAC Name

5-[(E)-2-{3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}ethenyl]benzene-1,3-diol

Traditional Name

5-[(E)-2-{3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl}ethenyl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C(=C(O[H])C([H])=C2[H])C([H])([H])[C@@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1

InChI Key

BPJJUNOJJPFGCB-OAJJDEHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Artocarpus dadah	JEOL database	Su, B.-N., et al, J. Nat. Prod. 65, 163 (2002)

Chemical Taxonomy

Classification

Not classified

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	2.23	ALOGPS
logP	2.99	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.53	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.05 m³·mol⁻¹	ChemAxon
Polarizability	36.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9166339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10991144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Su, B.-N., et al. (2002). Su, B.-N., et al, J. Nat. Prod. 65, 163 (2002). J. Nat. Prod..

Showing NP-Card for 3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2 (NP0024172)

MOL for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

3D MOL for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

3D SDF for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

3D-SDF for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

PDB for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

3D PDB for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

SMILES for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

INCHI for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

Structure for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)

3D Structure for NP0024172 (3-(2,3-dihydroxy-3-methylbutyl)resveratrol, Arahypin 2)