NP-MRD: Showing NP-Card for (-)-Taccasteroside A (NP0072413)

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Record Information

Version

2.0

Created at

2022-04-28 17:45:47 UTC

Updated at

2022-04-28 17:45:47 UTC

NP-MRD ID

NP0072413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Taccasteroside A

Description

(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (2S,3R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-2,3-dimethylheptanoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Taccasteroside A is found in Tacca chantrieri . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (2S,3R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-2,3-dimethylheptanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219452D          

108118  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
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  7 15  1  0  0  0  0
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 29 28  1  1  0  0  0
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107108  1  0  0  0  0
M  END

     RDKit          3D

224234  0  0  0  0  0  0  0  0999 V2000
   -4.2524   -0.7057   -2.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -0.3816   -1.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219452D          

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 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
 39 57  1  6  0  0  0
 38 58  1  6  0  0  0
 32 59  1  6  0  0  0
 31 60  1  1  0  0  0
 30 61  1  6  0  0  0
 62 61  1  1  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 62 67  1  0  0  0  0
 67 68  1  6  0  0  0
 66 69  1  1  0  0  0
 65 70  1  6  0  0  0
 71 70  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 71 76  1  0  0  0  0
 75 77  1  6  0  0  0
 77 78  1  0  0  0  0
 74 79  1  1  0  0  0
 80 79  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 80 85  1  0  0  0  0
 85 86  1  1  0  0  0
 84 87  1  6  0  0  0
 83 88  1  1  0  0  0
 82 89  1  6  0  0  0
 89 90  1  0  0  0  0
 73 91  1  6  0  0  0
 72 92  1  1  0  0  0
 64 93  1  1  0  0  0
 93 94  1  0  0  0  0
 19 95  1  6  0  0  0
 14 96  1  1  0  0  0
  2 97  1  1  0  0  0
 98 97  1  1  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
 98103  1  0  0  0  0
103104  1  6  0  0  0
102105  1  1  0  0  0
101106  1  6  0  0  0
100107  1  1  0  0  0
107108  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72)98-64)107-67-56(93)50(87)59(38(22-76)102-67)106-66-55(92)49(86)58(37(21-75)101-66)105-65-53(90)46(83)42(79)35(19-73)99-65/h8,24-26,28-60,62-68,71-93H,6-7,9-23H2,1-5H3/t24-,25-,26+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-,64+,65+,66+,67+,68+,69+,70-/m1/s1

> <INCHI_KEY>
HJGNLNQZLLETFV-LKMOPKASSA-N

> <FORMULA>
C70H116O38

> <MOLECULAR_WEIGHT>
1565.66

> <EXACT_MASS>
1564.714459295

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
160.29735817781517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (2S,3R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2,3-dimethylheptanoate

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-6.557448423333331

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.934214711863126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.560043499317194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854889481612796

> <JCHEM_POLAR_SURFACE_AREA>
611.5800000000003

> <JCHEM_REFRACTIVITY>
353.7673999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (2S,3R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2,3-dimethylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.018  -2.275   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.383  -4.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.489  -3.280   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.069  -1.853   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.434  -4.496   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.960  -4.285   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.905  -5.501   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.430  -5.290   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.011  -3.864   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.066  -2.648   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.540  -2.858   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.646  -1.221   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.171  -1.011   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.752   0.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -13.277   0.626   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.858   2.053   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.912   3.269   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.387   3.058   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.807   1.632   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.442   4.274   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.916   4.063   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.493   4.695   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.548   5.911   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.128   7.338   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.183   8.553   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -10.657   8.343   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.077   6.916   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -11.022   5.700   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.551   6.706   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -7.971   5.279   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.712   9.559   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -12.763   9.980   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -14.653   7.548   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -15.383   2.264   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -14.222  -0.589   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -11.536  -3.653   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -10.376  -6.506   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -7.325  -6.927   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.270  -8.143   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -9.795  -7.932   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -10.741  -9.148   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -10.160 -10.575   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.635 -10.785   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.689  -9.569   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.164  -9.780   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.054 -12.212   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -11.105 -11.790   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -10.525 -13.217   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -11.470 -14.433   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -10.890 -15.859   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -9.364 -16.070   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -8.419 -14.854   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -9.000 -13.428   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -6.894 -15.065   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -5.948 -13.849   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -8.784 -17.496   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -7.259 -17.707   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -6.313 -16.491   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -4.788 -16.702   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -4.207 -18.128   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -5.153 -19.344   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -6.678 -19.133   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -7.623 -20.349   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -4.572 -20.771   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -2.682 -18.339   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      -3.843 -15.486   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -2.317 -15.697   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -11.835 -17.075   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -12.996 -14.222   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0     -12.266  -8.937   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0     -13.211 -10.153   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      15.490  -5.117   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3   97                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   96                                             
CONECT   15   14    7   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   95                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   61                                                  
CONECT   31   30   32   60                                                  
CONECT   32   31   33   59                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   58                                                  
CONECT   39   38   40   57                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
CONECT   57   39                                                            
CONECT   58   38                                                            
CONECT   59   32                                                            
CONECT   60   31                                                            
CONECT   61   30   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   93                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66                                                            
CONECT   70   65   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73   92                                                  
CONECT   73   72   74   91                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76   77                                                  
CONECT   76   75   71                                                       
CONECT   77   75   78                                                       
CONECT   78   77                                                            
CONECT   79   74   80                                                       
CONECT   80   79   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   89                                                  
CONECT   83   82   84   88                                                  
CONECT   84   83   85   87                                                  
CONECT   85   84   80   86                                                  
CONECT   86   85                                                            
CONECT   87   84                                                            
CONECT   88   83                                                            
CONECT   89   82   90                                                       
CONECT   90   89                                                            
CONECT   91   73                                                            
CONECT   92   72                                                            
CONECT   93   64   94                                                       
CONECT   94   93                                                            
CONECT   95   19                                                            
CONECT   96   14                                                            
CONECT   97    2   98                                                       
CONECT   98   97   99  103                                                  
CONECT   99   98  100                                                       
CONECT  100   99  101  107                                                  
CONECT  101  100  102  106                                                  
CONECT  102  101  103  105                                                  
CONECT  103  102   98  104                                                  
CONECT  104  103                                                            
CONECT  105  102                                                            
CONECT  106  101                                                            
CONECT  107  100  108                                                       
CONECT  108  107                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  236    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₀H₁₁₆O₃₈

Average Mass

1565.6600 Da

Monoisotopic Mass

1564.71446 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C70H116O38/c1-24(6-7-25(2)30-10-11-31-29-9-8-27-16-28(12-14-69(27,4)32(29)13-15-70(30,31)5)96-63-51(88)44(81)40(77)33(17-71)97-63)26(3)61(94)108-68-60(47(84)43(80)39(103-68)23-95-62-54(91)48(85)57(36(20-74)100-62)104-64-52(89)45(82)41(78)34(18-72)98-64)107-67-56(93)50(87)59(38(22-76)102-67)106-66-55(92)49(86)58(37(21-75)101-66)105-65-53(90)46(83)42(79)35(19-73)99-65/h8,24-26,28-60,62-68,71-93H,6-7,9-23H2,1-5H3/t24-,25-,26+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62-,63-,64+,65+,66+,67+,68+,69+,70-/m1/s1

InChI Key

HJGNLNQZLLETFV-LKMOPKASSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tacca chantrieri	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Oligosaccharide
Bile acid, alcohol, or derivatives
Diterpenoid
Terpene glycoside
Delta-5-steroid
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-6.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	611.58 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	353.77 m³·mol⁻¹	ChemAxon
Polarizability	160.3 Å³	ChemAxon
Number of Rings	11	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162837233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Taccasteroside A (NP0072413)

MOL for NP0072413 ((-)-Taccasteroside A)

3D MOL for NP0072413 ((-)-Taccasteroside A)

3D SDF for NP0072413 ((-)-Taccasteroside A)

3D-SDF for NP0072413 ((-)-Taccasteroside A)

PDB for NP0072413 ((-)-Taccasteroside A)

3D PDB for NP0072413 ((-)-Taccasteroside A)

SMILES for NP0072413 ((-)-Taccasteroside A)

INCHI for NP0072413 ((-)-Taccasteroside A)

Structure for NP0072413 ((-)-Taccasteroside A)

3D Structure for NP0072413 ((-)-Taccasteroside A)