NP-MRD: Showing NP-Card for acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+ (NP0042076)

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Record Information

Version

2.0

Created at

2021-06-20 23:49:39 UTC

Updated at

2021-06-30 00:16:57 UTC

NP-MRD ID

NP0042076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+

Provided By

JEOL Database JEOL Logo

Description

acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+ is found in CD3ODStreptocaulon juventas. acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+ was first documented in 2013 (Xue, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101493D          

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     RDKit          3D

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M  END


  Mrv1652306212101493D          

106112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0042076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5([H])[C@]4([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]54O[H])C3([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19-,20-,21+,22-,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
CMUOOPXNBJLJQK-HTBPZPSPSA-N

> <FORMULA>
C36H56O14

> <MOLECULAR_WEIGHT>
712.83

> <EXACT_MASS>
712.367006483

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.54187286436022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,3R,5R,7R,10R,11S,14R,15R)-3,11-dihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.08788530700000002

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.978547413471679

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182629273762663

> <JCHEM_PKA_STRONGEST_BASIC>
0.24218179718250676

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
173.14659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,3R,5R,7R,10R,11S,14R,15R)-3,11-dihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
    4.8797   -5.1974    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8543   -4.3697   -1.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9637   -5.2551   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6782    3.8512   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    2.4174   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.2995    1.1929 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346    0.9590    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -3.2559    1.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6714   -2.7681    1.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3966    2.1043   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    3.0751    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    0.7947    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    1.0201    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9744   -3.9061    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -2.2494    2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 46 45  1  0
 26 24  1  0
 45 44  1  0
 24 23  1  0
 28 44  1  0
 47 48  1  0
 22 21  1  0
 48 22  1  0
 26 47  1  0
 26 27  1  1
 23 22  1  0
 26 28  1  0
 47 46  1  0
 28 29  1  0
 44 42  1  0
 31 42  1  0
 20 49  1  0
 49  3  1  0
 42 41  1  0
 41 40  1  0
 33 31  1  0
  3  4  1  0
 31 32  1  1
  4 17  1  0
 33 40  1  0
 17 19  1  0
 19 20  1  0
 34 33  1  0
 34 35  2  0
 11 12  1  0
 15 16  1  0
 35 36  1  0
 36 38  1  0
 38 39  1  0
 39 34  1  0
 36 37  2  0
  9 10  1  0
 24 25  1  0
  6 15  1  0
 47102  1  6
 15 13  1  0
 44 97  1  1
 13 11  1  0
 42 43  1  6
 11  8  1  0
 28 80  1  6
  8  7  1  0
  3  2  1  0
  4  5  1  0
  7  6  1  0
  2  1  1  0
 49 50  1  0
  8  9  1  0
  6  5  1  0
 13 14  1  0
 20 21  1  0
 17 18  1  0
 16 66  1  0
 12 62  1  0
 14 64  1  0
  6 56  1  6
 11 61  1  1
 13 63  1  6
 15 65  1  1
  9 58  1  0
  9 59  1  0
  8 57  1  6
 10 60  1  0
 20 71  1  6
  4 55  1  6
  3 54  1  6
 49105  1  1
 18 68  1  0
 18 69  1  0
 18 70  1  0
 17 67  1  6
 46100  1  0
 46101  1  0
 45 98  1  0
 45 99  1  0
 30 83  1  0
 30 84  1  0
 24 75  1  6
 23 73  1  0
 23 74  1  0
 48103  1  0
 48104  1  0
 22 72  1  6
 27 77  1  0
 27 78  1  0
 27 79  1  0
 41 94  1  0
 41 95  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 29 81  1  0
 29 82  1  0
 33 88  1  1
 40 92  1  0
 40 93  1  0
 35 89  1  0
 39 90  1  0
 39 91  1  0
 25 76  1  0
 43 96  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 50106  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.880  -5.197   0.893  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.667  -5.317   0.156  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.044  -4.051  -0.164  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.854  -4.370  -1.097  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.964  -5.255  -0.395  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.513  -6.380  -1.151  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.868  -6.571  -0.839  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.456  -7.688  -1.529  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.935  -7.730  -1.124  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.061  -7.737   0.300  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.735  -8.996  -1.178  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.235 -10.077  -1.973  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.763  -8.851  -1.449  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.441 -10.038  -1.003  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.335  -7.620  -0.751  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.716  -7.507  -1.131  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.123  -3.060  -1.450  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.096  -3.285  -2.337  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.662  -2.399  -0.266  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.722  -2.036   0.606  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.224  -1.418   1.803  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.441  -0.241   1.579  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.340   0.015   2.864  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.171   1.290   2.769  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.918   1.454   3.973  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.342   2.577   2.431  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.595   2.933   3.616  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.375   3.761   2.120  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.745   4.596   3.362  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.731   5.715   3.054  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.228   6.694   1.955  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.067   7.528   2.530  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.449   7.568   1.496  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.220   9.011   1.119  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.713  10.060   1.779  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.304  11.262   1.058  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.583  12.399   1.390  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.584  10.902  -0.035  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.453   9.477  -0.064  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.106   6.768   0.349  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.215   5.553   0.072  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.845   5.893   0.682  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.176   6.766  -0.239  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.915   4.672   0.953  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.678   3.851  -0.340  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.211   2.417  -0.109  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.579   2.300   1.193  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.335   0.959   1.264  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.556  -3.256   1.060  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.671  -2.768   1.833  0.00  0.00           O+0
HETATM   51  H   UNK     0       5.523  -4.415   0.481  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.410  -6.152   0.822  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.667  -5.017   1.949  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.781  -3.455  -0.720  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.242  -4.853  -2.002  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.599  -6.178  -2.226  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.409  -7.510  -2.611  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.448  -8.607  -1.528  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.449  -6.833  -1.483  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.505  -6.996   0.612  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.890  -9.261  -0.125  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.652 -10.835  -1.763  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.948  -8.799  -2.529  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.393  -9.812  -1.035  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.317  -7.765   0.336  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.087  -6.785  -0.573  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.809  -2.387  -1.980  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.171  -3.819  -3.254  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.541  -2.323  -2.615  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.878  -3.843  -1.813  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.383  -1.321   0.102  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.272  -0.413   0.765  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.996  -0.841   3.074  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.336   0.048   3.728  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.917   1.132   1.981  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.325   1.299   4.728  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.339   2.154   3.803  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.051   3.068   4.556  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.145   3.858   3.411  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.309   3.292   1.779  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.192   3.953   4.128  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.852   5.039   3.814  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.935   6.273   3.978  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.689   5.261   2.769  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.656   8.238   1.809  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.394   8.099   3.406  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.228   6.899   2.842  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.173   7.590   2.323  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.319  10.086   2.666  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.865   9.113  -1.008  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.389   9.243  -0.012  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.232   7.359  -0.564  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.109   6.433   0.638  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.660   4.664   0.530  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.168   5.380  -1.009  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.056   6.293  -1.080  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.065   5.083   1.236  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.078   4.372  -0.943  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.577   3.805  -0.963  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.081   1.750  -0.094  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.397   2.104  -0.967  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.359   3.075   1.156  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.868   0.795   0.321  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.129   1.020   2.020  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.974  -3.906   1.725  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.264  -2.249   2.556  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3   49    4    2   54                                             
CONECT    4    3   17    5   55                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   56                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   57                                             
CONECT    9   10    8   58   59                                             
CONECT   10    9   60                                                       
CONECT   11   12   13    8   61                                             
CONECT   12   11   62                                                       
CONECT   13   15   11   14   63                                             
CONECT   14   13   64                                                       
CONECT   15   16    6   13   65                                             
CONECT   16   15   66                                                       
CONECT   17    4   19   18   67                                             
CONECT   18   17   68   69   70                                             
CONECT   19   17   20                                                       
CONECT   20   49   19   21   71                                             
CONECT   21   22   20                                                       
CONECT   22   21   48   23   72                                             
CONECT   23   24   22   73   74                                             
CONECT   24   26   23   25   75                                             
CONECT   25   24   76                                                       
CONECT   26   24   47   27   28                                             
CONECT   27   26   77   78   79                                             
CONECT   28   44   26   29   80                                             
CONECT   29   30   28   81   82                                             
CONECT   30   31   29   83   84                                             
CONECT   31   30   42   33   32                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   40   34   88                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36   89                                                  
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   34   90   91                                             
CONECT   40   41   33   92   93                                             
CONECT   41   42   40   94   95                                             
CONECT   42   44   31   41   43                                             
CONECT   43   42   96                                                       
CONECT   44   45   28   42   97                                             
CONECT   45   46   44   98   99                                             
CONECT   46   45   47  100  101                                             
CONECT   47   48   26   46  102                                             
CONECT   48   47   22  103  104                                             
CONECT   49   20    3   50  105                                             
CONECT   50   49  106                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  224    0
END

RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
    4.8797   -5.1974    0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -5.3167    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -4.0509   -0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8543   -4.3697   -1.0966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9637   -5.2551   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -6.3798   -1.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8675   -6.5711   -0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -7.6875   -1.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9346   -7.7304   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -7.7374    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348   -8.9964   -1.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2351  -10.0768   -1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -8.8514   -1.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4411  -10.0379   -1.0032 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -7.6204   -0.7513 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7155   -7.5071   -1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -3.0603   -1.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0957   -3.2853   -2.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6616   -2.3990   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -2.0359    0.6059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2240   -1.4176    1.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -0.2405    1.5792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3400    0.0147    2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714    1.2900    2.7693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9180    1.4537    3.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    2.5767    2.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₄

Average Mass

712.8300 Da

Monoisotopic Mass

712.36701 Da

IUPAC Name

4-[(1S,2S,3R,5R,7R,10R,11S,14R,15R)-3,11-dihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]5([H])[C@]4([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]54O[H])C3([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19-,20-,21+,22-,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36+/m1/s1

InChI Key

CMUOOPXNBJLJQK-HTBPZPSPSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptocaulon juventas	JEOL database	Xue, R., et al, Phytochemistry 88, 105 (2013)

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	-0.24	ALOGPS
logP	-0.088	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.15 m³·mol⁻¹	ChemAxon
Polarizability	76.54 Å³	ChemAxon
Number of Rings	7	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

Xue, R., et al. (2013). Xue, R., et al, Phytochemistry 88, 105 (2013) . Phytochem..

Showing NP-Card for acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+ (NP0042076)

MOL for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

3D MOL for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

3D SDF for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

3D-SDF for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

PDB for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

3D PDB for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

SMILES for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

INCHI for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

Structure for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)

3D Structure for NP0042076 (acovenosigenin A 3-O-[O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyrano+)