NP-MRD: Showing NP-Card for Wondonin A (NP0025418)

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Record Information

Version

1.0

Created at

2021-06-19 17:33:08 UTC

Updated at

2021-06-29 23:50:22 UTC

NP-MRD ID

NP0025418

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wondonin A

Provided By

JEOL Database JEOL Logo

Description

Wondonin A is found in Jaspin sp. and Poecillastra eondoensis. It was first documented in 2001 (Shin, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119333D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119333D          

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   -2.3804   -3.4856   -2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.7334    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.4927    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.7416    1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.8418    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.0604   -0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -1.5769   -5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.1775   -3.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.5614   -4.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -3.5412   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.5108   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -3.5553   -4.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3195   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.7128   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.9954   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.3977   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    2.4737   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    2.9901    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    4.8479    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    6.9659   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    8.4254   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    7.3825   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    4.3224    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.8777    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6015    4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.0399    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.1419    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.9604   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -2.8061   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    1.1374    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.7320    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 13 12  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  2  0  0  0  0
 27 28  2  0  0  0  0
 20 32  1  0  0  0  0
 27 29  2  0  0  0  0
  9 10  1  0  0  0  0
 17 15  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 10 17  2  0  0  0  0
 20 21  2  0  0  0  0
 34 35  2  0  0  0  0
 35  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
  6  5  1  0  0  0  0
 33 18  1  0  0  0  0
  5  4  1  0  0  0  0
 18 19  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
 15 13  2  0  0  0  0
  2  3  1  0  0  0  0
 18  9  1  0  0  0  0
 15 16  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 17 52  1  0  0  0  0
 12 49  1  0  0  0  0
 11 48  1  0  0  0  0
 21 54  1  0  0  0  0
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 31 59  1  0  0  0  0
 18 53  1  0  0  0  0
  9 47  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 30 58  1  0  0  0  0
 34 60  1  0  0  0  0
  7 46  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
 16 51  1  0  0  0  0
 14 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025418

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@]([H])(N1C([H])=NC(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC2=C([H])C([H])=C(\C([H])=C(/[H])O[S](=O)(=O)O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O8S/c1-25(2)9-7-17-13-26(14-24-17)22(16-4-5-18(27)19(28)12-16)23-33-20-6-3-15(11-21(20)34-23)8-10-32-35(29,30)31/h3-6,8,10-14,22-23,27-28H,7,9H2,1-2H3,(H,29,30,31)/b10-8+/t22-,23+/m0/s1

> <INCHI_KEY>
ITICFVKCYXSWTO-UCQVOXAISA-N

> <FORMULA>
C23H25N3O8S

> <MOLECULAR_WEIGHT>
503.53

> <EXACT_MASS>
503.136235951

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81535317784737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-2-[(2R)-2-[(S)-(3,4-dihydroxyphenyl)({4-[2-(dimethylamino)ethyl]-1H-imidazol-1-yl})methyl]-2H-1,3-benzodioxol-5-yl]ethenyl]oxy}sulfonic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.3198967345791606

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.392491893200004

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.25510705099396

> <JCHEM_PKA_STRONGEST_BASIC>
8.691791534475904

> <JCHEM_POLAR_SURFACE_AREA>
143.57999999999998

> <JCHEM_REFRACTIVITY>
126.31379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-2-[(2R)-2-[(S)-(3,4-dihydroxyphenyl)({4-[2-(dimethylamino)ethyl]imidazol-1-yl})methyl]-2H-1,3-benzodioxol-5-yl]ethenyl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.6455   -0.9934   -4.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -1.8465   -3.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.9055   -3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.0462   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.2921   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.4853   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.7509   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.9525    0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.0794    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    4.4125    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    5.1822   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.3971   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    6.8473   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    8.0242   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    6.0946   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    6.5383   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    4.8875    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    2.9489    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.9019    3.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.0185    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.2342    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.0333    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.5698    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -1.4802    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -1.5692   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -2.4736   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -2.7384   -2.3246 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.7212   -1.4645   -3.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -3.6816   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -3.4856   -2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.7334    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.4927    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.7416    1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.8418    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.0604   -0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -1.5769   -5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.1775   -3.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.5614   -4.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -3.5412   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.5108   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -3.5553   -4.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3195   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.7128   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.9954   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.3977   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    2.4737   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    2.9901    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    4.8479    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    6.9659   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    8.4254   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    7.3825   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    4.3224    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.8777    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6015    4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.0399    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.1419    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.9604   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -2.8061   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    1.1374    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.7320    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 22 23  2  0
 25 26  1  0
 13 12  1  0
 26 27  1  0
 23 31  1  0
 27 30  1  0
 31 32  2  0
 27 28  2  0
 20 32  1  0
 27 29  2  0
  9 10  1  0
 17 15  1  0
  9  8  1  0
  8 34  1  0
 12 11  2  0
 11 10  1  0
 10 17  2  0
 20 21  2  0
 34 35  2  0
 35  6  1  0
  6  7  2  0
  7  8  1  0
 32 33  1  0
  6  5  1  0
 33 18  1  0
  5  4  1  0
 18 19  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 15 13  2  0
  2  3  1  0
 18  9  1  0
 15 16  1  0
 21 22  1  0
 13 14  1  0
 17 52  1  0
 12 49  1  0
 11 48  1  0
 21 54  1  0
 22 55  1  0
 31 59  1  0
 18 53  1  0
  9 47  1  0
 24 56  1  0
 25 57  1  0
 30 58  1  0
 34 60  1  0
  7 46  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 16 51  1  0
 14 50  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      -0.646  -0.993  -4.340  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.220  -1.847  -3.219  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.673  -2.906  -3.719  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.453  -1.046  -2.162  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.750  -0.292  -2.516  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.251   0.485  -1.346  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.894   1.751  -0.931  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.572   1.952   0.242  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.444   3.079   1.173  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.613   4.412   0.448  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.524   5.182  -0.007  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.725   6.397  -0.674  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.019   6.847  -0.894  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.278   8.024  -1.539  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.103   6.095  -0.459  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.375   6.538  -0.678  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.915   4.888   0.201  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.192   2.949   2.091  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.416   1.902   3.076  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.437   1.018   2.743  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.263  -0.234   3.285  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.758  -1.033   2.757  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.576  -0.570   1.702  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.581  -1.480   1.141  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.813  -1.569  -0.174  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.696  -2.474  -0.710  0.00  0.00           O+0
HETATM   27  S   UNK     0      -3.773  -2.738  -2.325  0.00  0.00           S+0
HETATM   28  O   UNK     0      -3.721  -1.464  -3.013  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.840  -3.682  -2.577  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.380  -3.486  -2.644  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.401   0.733   1.213  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.381   1.493   1.745  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.028   2.742   1.334  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.342   0.842   0.459  0.00  0.00           C+0
HETATM   35  N   UNK     0       3.165  -0.060  -0.479  0.00  0.00           N+0
HETATM   36  H   UNK     0      -1.247  -1.577  -5.046  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.283  -0.178  -3.981  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.197  -0.561  -4.890  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.013  -3.541  -2.894  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.550  -2.511  -4.243  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.130  -3.555  -4.415  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.278  -0.320  -1.785  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.647  -1.713  -1.310  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.529  -0.995  -2.830  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.581   0.398  -3.350  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.202   2.474  -1.340  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.311   2.990   1.845  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.499   4.848   0.137  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.864   6.966  -1.013  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.430   8.425  -1.794  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.263   7.383  -1.159  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.790   4.322   0.515  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.061   3.878   2.662  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.912  -0.602   4.072  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.891  -2.040   3.150  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.094  -2.142   1.833  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.316  -0.960  -0.917  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.667  -2.806  -2.763  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.021   1.137   0.420  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.992   0.732   1.318  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   39   40   41                                             
CONECT    4    5    2   42   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6   35    7    5                                                  
CONECT    7    6    8   46                                                  
CONECT    8    9   34    7                                                  
CONECT    9   10    8   18   47                                             
CONECT   10    9   11   17                                                  
CONECT   11   12   10   48                                                  
CONECT   12   13   11   49                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   50                                                       
CONECT   15   17   13   16                                                  
CONECT   16   15   51                                                       
CONECT   17   15   10   52                                                  
CONECT   18   33   19    9   53                                             
CONECT   19   18   20                                                       
CONECT   20   32   21   19                                                  
CONECT   21   20   22   54                                                  
CONECT   22   23   21   55                                                  
CONECT   23   24   22   31                                                  
CONECT   24   23   25   56                                                  
CONECT   25   24   26   57                                                  
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   58                                                       
CONECT   31   23   32   59                                                  
CONECT   32   31   20   33                                                  
CONECT   33   32   18                                                       
CONECT   34    8   35   60                                                  
CONECT   35   34    6                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   34                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

RDKit          3D

60 63  0  0  0  0  0  0  0  0999 V2000
   -0.6455   -0.9934   -4.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -1.8465   -3.2191 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -2.9055   -3.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527   -1.0462   -2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500   -0.2921   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    0.4853   -1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.7509   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    1.9525    0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    3.0794    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    4.4125    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240    5.1822   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.3971   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    6.8473   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    8.0242   -1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    6.0946   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3753    6.5383   -0.6784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147    4.8875    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1916    2.9489    2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    1.9019    3.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    1.0185    2.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.2342    3.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576   -1.0333    2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.5698    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -1.4802    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133   -1.5692   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6963   -2.4736   -0.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733   -2.7384   -2.3246 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.7212   -1.4645   -3.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405   -3.6816   -2.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -3.4856   -2.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    0.7334    1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    1.4927    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0281    2.7416    1.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    0.8418    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -0.0604   -0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -1.5769   -5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.1775   -3.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -0.5614   -4.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129   -3.5412   -2.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -2.5108   -4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -3.5553   -4.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -0.3195   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -1.7128   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -0.9954   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    0.3977   -3.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    2.4737   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    2.9901    1.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    4.8479    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    6.9659   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    8.4254   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    7.3825   -1.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    4.3224    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0608    3.8777    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -0.6015    4.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.0399    3.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943   -2.1419    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.9604   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -2.8061   -2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    1.1374    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    0.7320    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 24 25  2  0
 22 23  2  0
 25 26  1  0
 13 12  1  0
 26 27  1  0
 23 31  1  0
 27 30  1  0
 31 32  2  0
 27 28  2  0
 20 32  1  0
 27 29  2  0
  9 10  1  0
 17 15  1  0
  9  8  1  0
  8 34  1  0
 12 11  2  0
 11 10  1  0
 10 17  2  0
 20 21  2  0
 34 35  2  0
 35  6  1  0
  6  7  2  0
  7  8  1  0
 32 33  1  0
  6  5  1  0
 33 18  1  0
  5  4  1  0
 18 19  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 15 13  2  0
  2  3  1  0
 18  9  1  0
 15 16  1  0
 21 22  1  0
 13 14  1  0
 17 52  1  0
 12 49  1  0
 11 48  1  0
 21 54  1  0
 22 55  1  0
 31 59  1  0
 18 53  1  0
  9 47  1  0
 24 56  1  0
 25 57  1  0
 30 58  1  0
 34 60  1  0
  7 46  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
 16 51  1  0
 14 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅N₃O₈S

Average Mass

503.5300 Da

Monoisotopic Mass

503.13624 Da

IUPAC Name

{[(E)-2-[(2R)-2-[(S)-(3,4-dihydroxyphenyl)({4-[2-(dimethylamino)ethyl]-1H-imidazol-1-yl})methyl]-2H-1,3-benzodioxol-5-yl]ethenyl]oxy}sulfonic acid

Traditional Name

[(E)-2-[(2R)-2-[(S)-(3,4-dihydroxyphenyl)({4-[2-(dimethylamino)ethyl]imidazol-1-yl})methyl]-2H-1,3-benzodioxol-5-yl]ethenyl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@]([H])(N1C([H])=NC(=C1[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])[C@]1([H])OC2=C([H])C([H])=C(\C([H])=C(/[H])O[S](=O)(=O)O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C23H25N3O8S/c1-25(2)9-7-17-13-26(14-24-17)22(16-4-5-18(27)19(28)12-16)23-33-20-6-3-15(11-21(20)34-23)8-10-32-35(29,30)31/h3-6,8,10-14,22-23,27-28H,7,9H2,1-2H3,(H,29,30,31)/b10-8+/t22-,23+/m0/s1

InChI Key

ITICFVKCYXSWTO-UCQVOXAISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Jaspin sp.	JEOL database	Shin, J., et al, Tetrahedron Letts. 42, 1965 (2001)
Poecillastra eondoensis	JEOL database	Shin, J., et al, Tetrahedron Letts. 42, 1965 (2001)

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	1.62	ALOGPS
logP	1.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	8.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.31 m³·mol⁻¹	ChemAxon
Polarizability	49.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Shin, J., et al. (2001). Shin, J., et al, Tetrahedron Letts. 42, 1965 (2001). Tetrahedron Lett.

Showing NP-Card for Wondonin A (NP0025418)

MOL for NP0025418 (Wondonin A)

3D MOL for NP0025418 (Wondonin A)

3D SDF for NP0025418 (Wondonin A)

3D-SDF for NP0025418 (Wondonin A)

PDB for NP0025418 (Wondonin A)

3D PDB for NP0025418 (Wondonin A)

SMILES for NP0025418 (Wondonin A)

INCHI for NP0025418 (Wondonin A)

Structure for NP0025418 (Wondonin A)

3D Structure for NP0025418 (Wondonin A)