NP-MRD: Showing NP-Card for turrillioside A (NP0024733)

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Record Information

Version

2.0

Created at

2021-06-19 17:02:28 UTC

Updated at

2021-06-29 23:49:14 UTC

NP-MRD ID

NP0024733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

turrillioside A

Provided By

JEOL Database JEOL Logo

Description

turrillioside A is found in Veronica turrilliana. turrillioside A was first documented in 2007 (Kostadinova, E. P. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119023D          

101105  0  0  0  0            999 V2000
   -0.4364   -3.2392    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.7202    1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0786   -1.3973    0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.0101    0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7871    0.2344   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -0.1035   -1.2825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5037    0.1068   -2.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8596   -0.9307   -3.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.8895   -4.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4007   -1.8961   -5.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -3.2155   -5.5289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7436   -3.9074   -4.1749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3022   -4.0172   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1504    4.3891   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    4.6009   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0046    7.3023   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    7.9286   -2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    6.2894   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5820    2.2431    0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5130    1.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7105    1.1959    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -1.0043    2.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8669   -1.3696    3.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -0.8453    4.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1625   -4.9204   -4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3277   -3.3907   -3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -5.4415   -5.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -5.5773   -4.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -4.7979   -3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5968    0.5608   -5.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8398    3.9773   -2.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5948    5.6352    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    7.4170    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8315   -0.7307    3.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119023D          

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  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 36 34  2  0  0  0  0
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 45 54  1  0  0  0  0
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  9 21  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  6  5  1  0  0  0  0
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  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
  7  6  1  0  0  0  0
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 55101  1  0  0  0  0
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  7 63  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0024733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O20/c1-14-31(55-35-28(46)25(43)24(42)21(12-36)52-35)26(44)29(47)34(51-14)50-13-22-32(54-23(41)7-4-15-2-5-17(37)19(39)10-15)27(45)30(48)33(53-22)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1

> <INCHI_KEY>
BKESKOXPMZUPRR-OTBGYKIUSA-N

> <FORMULA>
C35H46O20

> <MOLECULAR_WEIGHT>
786.733

> <EXACT_MASS>
786.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.95627946908324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.9514102853333318

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.642637158674981

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.010037635849352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.693671500098418

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
180.81640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -0.4364   -3.2392    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.7202    1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3865   -0.0101    0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1550   -0.1035   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 63  1  1
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      -0.436  -3.239   1.878  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.304  -1.720   1.788  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.079  -1.397   0.445  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.387  -0.010   0.307  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.787   0.234  -1.043  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.155  -0.104  -1.283  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.504   0.107  -2.769  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.860  -0.931  -3.523  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.138  -0.890  -4.916  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.401  -1.896  -5.618  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.936  -3.216  -5.529  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.744  -3.907  -4.175  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.302  -4.017  -3.737  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.605  -4.849  -4.407  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.939  -4.926  -3.992  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.373  -4.170  -2.904  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.674  -4.235  -2.489  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.479  -3.344  -2.231  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.900  -2.591  -1.170  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.149  -3.274  -2.638  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.687   0.455  -5.511  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.019   0.540  -6.908  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.365   1.606  -4.775  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.872   2.854  -5.287  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.099   1.506  -3.269  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.905   2.511  -2.615  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.269   3.314  -1.730  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.123   3.183  -1.326  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.150   4.389  -1.230  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.405   4.601  -1.658  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.268   5.684  -1.165  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.259   6.100   0.178  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.122   7.109   0.620  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.001   7.693  -0.279  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.884   8.629   0.174  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.005   7.302  -1.614  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.816   7.929  -2.515  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.163   6.289  -2.058  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.865   0.834   0.586  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.582   2.243   0.565  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.447   0.513   1.968  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.711   1.196   2.070  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.613  -1.004   2.193  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.867  -1.370   3.562  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.079  -0.845   4.109  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.805   0.394   4.758  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.999   0.982   5.312  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.613   2.366   5.839  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.064   3.145   4.770  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.567   0.083   6.414  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.785   0.609   6.942  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.824  -1.316   5.846  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.227  -2.190   6.914  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.576  -1.863   5.155  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.896  -3.131   4.560  0.00  0.00           O+0
HETATM   56  H   UNK     0       0.475  -3.724   1.511  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.259  -3.603   1.254  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.612  -3.568   2.906  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.508  -1.428   2.467  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.199   0.280   0.987  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.794   0.530  -0.657  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.319  -1.153  -1.010  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.589  -0.029  -2.867  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.211  -1.041  -5.095  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.000  -3.196  -5.793  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.436  -3.802  -6.308  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.163  -4.920  -4.229  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.328  -3.391  -3.405  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.281  -5.441  -5.260  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.622  -5.577  -4.528  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.170  -4.798  -3.102  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.122  -2.111  -0.827  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.542  -2.624  -2.109  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.597   0.561  -5.445  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.592  -0.242  -7.314  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.444   1.611  -4.974  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.884   2.759  -6.260  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.027   1.686  -3.114  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.681   5.024  -0.487  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.840   3.977  -2.436  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.595   5.635   0.902  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.120   7.417   1.661  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.704   8.498  -0.337  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.795   8.876  -2.282  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.192   5.997  -3.104  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.624   0.657  -0.187  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.113   2.435  -0.282  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.814   0.938   2.757  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.542   2.100   1.730  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.443  -1.372   1.576  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.832  -0.731   3.317  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.727   1.121   4.501  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.840   2.291   6.611  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.474   2.903   6.247  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.547   2.515   4.230  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.857   0.008   7.248  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.160  -0.111   7.490  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.672  -1.294   5.149  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.217  -3.087   6.522  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.795  -2.060   5.900  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.118  -3.369   4.019  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2   43    3    1   59                                             
CONECT    3    2    4                                                       
CONECT    4   39    3    5   60                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   61   62                                             
CONECT    7   25    8    6   63                                             
CONECT    8    7    9                                                       
CONECT    9   21    8   10   64                                             
CONECT   10   11    9                                                       
CONECT   11   12   10   65   66                                             
CONECT   12   13   11   67   68                                             
CONECT   13   14   20   12                                                  
CONECT   14   13   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   71                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   72                                                       
CONECT   20   18   13   73                                                  
CONECT   21    9   23   22   74                                             
CONECT   22   21   75                                                       
CONECT   23   21   25   24   76                                             
CONECT   24   23   77                                                       
CONECT   25   23    7   26   78                                             
CONECT   26   27   25                                                       
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27   79                                                  
CONECT   30   31   29   80                                                  
CONECT   31   38   30   32                                                  
CONECT   32   33   31   81                                                  
CONECT   33   34   32   82                                                  
CONECT   34   35   36   33                                                  
CONECT   35   34   83                                                       
CONECT   36   38   37   34                                                  
CONECT   37   36   84                                                       
CONECT   38   31   36   85                                                  
CONECT   39    4   41   40   86                                             
CONECT   40   39   87                                                       
CONECT   41   39   43   42   88                                             
CONECT   42   41   89                                                       
CONECT   43   41    2   44   90                                             
CONECT   44   43   45                                                       
CONECT   45   46   54   44   91                                             
CONECT   46   47   45                                                       
CONECT   47   50   46   48   92                                             
CONECT   48   49   47   93   94                                             
CONECT   49   48   95                                                       
CONECT   50   52   47   51   96                                             
CONECT   51   50   97                                                       
CONECT   52   50   53   54   98                                             
CONECT   53   52   99                                                       
CONECT   54   55   45   52  100                                             
CONECT   55   54  101                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    4                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    9                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   45                                                            
CONECT   92   47                                                            
CONECT   93   48                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   55                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  210    0
END

RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
   -0.4364   -3.2392    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.7202    1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0786   -1.3973    0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865   -0.0101    0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7871    0.2344   -1.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -0.1035   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    0.1068   -2.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8596   -0.9307   -3.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -0.8895   -4.9156 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4007   -1.8961   -5.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9360   -3.2155   -5.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -3.9074   -4.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022   -4.0172   -3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -4.8489   -4.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -4.9261   -3.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3733   -4.1699   -2.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -4.2347   -2.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -3.3438   -2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9002   -2.5905   -1.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489   -3.2736   -2.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.4547   -5.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0191    0.5401   -6.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3647    1.6057   -4.7746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8722    2.8537   -5.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    1.5062   -3.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9053    2.5113   -2.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    3.3139   -1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    3.1826   -1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    4.3891   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    4.6009   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678    5.6841   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.1004    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    7.1090    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    7.6927   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8836    8.6291    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    7.3023   -1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    7.9286   -2.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633    6.2894   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    0.8344    0.5857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5820    2.2431    0.5646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466    0.5130    1.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7105    1.1959    2.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127   -1.0043    2.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8669   -1.3696    3.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0793   -0.8453    4.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8049    0.3937    4.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    0.9820    5.3116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6126    2.3662    5.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642    3.1454    4.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5666    0.0827    6.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7850    0.6085    6.9416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -1.3163    5.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2269   -2.1900    6.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5761   -1.8630    5.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8960   -3.1307    4.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -3.7236    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -3.6025    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6123   -3.5685    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.4277    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    0.2797    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    0.5304   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.1525   -1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5890   -0.0293   -2.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -1.0411   -5.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9999   -3.1961   -5.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₂₀

Average Mass

786.7330 Da

Monoisotopic Mass

786.25824 Da

IUPAC Name

(2R,3S,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C35H46O20/c1-14-31(55-35-28(46)25(43)24(42)21(12-36)52-35)26(44)29(47)34(51-14)50-13-22-32(54-23(41)7-4-15-2-5-17(37)19(39)10-15)27(45)30(48)33(53-22)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1

InChI Key

BKESKOXPMZUPRR-OTBGYKIUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 250 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, 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
Veronica turrilliana	JEOL database	Kostadinova, E. P. et al, Phytochemistry 68, 13212 (2007)

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	0.12	ALOGPS
logP	-0.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.01	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	180.82 m³·mol⁻¹	ChemAxon
Polarizability	78.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kostadinova, E. P. et al. (2007). Kostadinova, E. P. et al, Phytochemistry 68, 13212 (2007). Phytochem..

Showing NP-Card for turrillioside A (NP0024733)

MOL for NP0024733 (turrillioside A)

3D MOL for NP0024733 (turrillioside A)

3D SDF for NP0024733 (turrillioside A)

3D-SDF for NP0024733 (turrillioside A)

PDB for NP0024733 (turrillioside A)

3D PDB for NP0024733 (turrillioside A)

SMILES for NP0024733 (turrillioside A)

INCHI for NP0024733 (turrillioside A)

Structure for NP0024733 (turrillioside A)

3D Structure for NP0024733 (turrillioside A)