NP-MRD: Showing NP-Card for 3'-O-acetyl-4'-O-sulphodeglucoruscin (NP0042140)

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Record Information

Version

2.0

Created at

2021-06-20 23:52:42 UTC

Updated at

2021-06-30 00:17:03 UTC

NP-MRD ID

NP0042140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3'-O-acetyl-4'-O-sulphodeglucoruscin

Provided By

JEOL Database JEOL Logo

Description

3'-O-acetyl-4'-O-sulphodeglucoruscin is found in Rusci rhizoma. 3'-O-acetyl-4'-O-sulphodeglucoruscin was first documented in 2013 (Barbic, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101523D          

117124  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101523D          

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M  END
> <DATABASE_ID>
NP0042140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])C(=C([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O16S/c1-18-9-12-40(50-16-18)19(2)30-27(55-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)53-37-35(54-36-33(45)32(44)31(43)20(3)51-36)34(52-21(4)41)28(17-49-37)56-57(46,47)48/h7,19-20,23-37,42-45H,1,8-17H2,2-6H3,(H,46,47,48)/t19-,20-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
WEHSHDZPTCSFER-VXIALJNCSA-N

> <FORMULA>
C40H60O16S

> <MOLECULAR_WEIGHT>
828.96

> <EXACT_MASS>
828.360207026

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
86.55490063253639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,4R,5R,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
0.18848193299440802

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2234173946662

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9181292311400622

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716190577

> <JCHEM_POLAR_SURFACE_AREA>
226.19999999999996

> <JCHEM_REFRACTIVITY>
197.90200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
   -0.5918   -9.0714    6.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -8.0004    5.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -6.8900    5.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -6.1615    4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -5.6820    3.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0388   -6.4217    3.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -7.8118    3.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -5.8012    2.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -5.0052    1.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5663   -4.4058    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723   -3.0509    0.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3910   -2.0156   -0.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3353   -2.5752   -2.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -1.5246   -3.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049   -0.1989   -3.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.7517   -4.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    1.7681   -4.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7489    2.7049   -5.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    2.5221   -3.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533    1.5876   -1.9117 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0550    2.3873   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894    3.2313   -0.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7917    2.8801    0.6453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0549    3.1506    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    4.6336    1.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0152    4.8496    3.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922    6.2742    3.9320 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.5691    7.2756    2.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    6.0420    5.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3208    6.6017    4.3711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001    5.0796    0.7336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3903    4.4191    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162    4.9578    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    4.1368    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    5.9552    2.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708    4.7317   -0.5574 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7913    5.6348   -0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    5.7804   -1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2170    4.6960   -2.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550    4.5777   -1.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1332    3.3404   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2275    5.8387   -1.4510 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3028    5.7651   -0.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    7.0763   -1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1820    8.2448   -1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    7.1109   -2.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5335    7.3671   -3.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.4198   -1.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4570    0.9851   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -0.7079   -0.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2912   -0.2519    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -1.3762    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -2.5530    1.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2882   -2.0869    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -3.8335    2.3036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9538   -4.1734    3.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009   -3.7724    4.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -9.1798    7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -0.592  -9.071   6.056  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.855  -8.000   5.290  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.761  -6.890   5.753  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.351  -6.162   4.552  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.257  -5.682   3.578  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.039  -6.422   3.715  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.266  -7.812   3.919  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.757  -5.801   2.227  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.889  -5.005   1.426  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.566  -4.406   0.194  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.872  -3.051   0.101  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.391  -2.016  -0.899  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.335  -2.575  -2.327  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.481  -1.525  -3.380  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.405  -0.199  -3.163  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.617   0.752  -4.316  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.486   1.768  -4.412  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.749   2.705  -5.456  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.327   2.522  -3.103  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.053   1.588  -1.912  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.055   2.387  -0.716  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.089   3.231  -0.553  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.792   2.880   0.645  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.055   3.151   1.835  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.724   4.634   1.957  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.015   4.850   3.170  0.00  0.00           O+0
HETATM   27  S   UNK     0       0.192   6.274   3.932  0.00  0.00           S+0
HETATM   28  O   UNK     0       0.569   7.276   2.959  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.971   6.042   5.125  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.321   6.602   4.371  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.100   5.080   0.734  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.390   4.419   0.684  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.416   4.958   1.389  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.655   4.137   1.199  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.348   5.955   2.098  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.671   4.732  -0.557  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.791   5.635  -0.624  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.350   5.780  -1.925  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.217   4.696  -2.269  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.355   4.578  -1.395  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.133   3.340  -1.831  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.228   5.839  -1.451  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.303   5.765  -0.513  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.375   7.076  -1.150  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.182   8.245  -1.380  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.123   7.111  -2.030  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.534   7.367  -3.390  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.114   0.420  -1.777  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.457   0.985  -1.244  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.544  -0.708  -0.805  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.291  -0.252   0.658  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.092  -1.376   1.636  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.889  -2.553   1.564  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.288  -2.087   2.035  0.00  0.00           C+0
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HETATM   58  H   UNK     0      -1.025  -9.180   7.046  0.00  0.00           H+0
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HETATM   60  H   UNK     0      -1.183  -6.188   6.365  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.572  -7.282   6.378  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.982  -5.330   4.884  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.033  -6.844   4.025  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.928  -8.209   3.141  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.700  -8.320   3.834  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.037  -5.625   1.117  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.651  -4.322   0.319  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.387  -5.024  -0.692  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.175  -3.259  -0.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.440  -1.793  -0.674  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.387  -3.099  -2.503  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.135  -3.314  -2.455  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.673  -1.901  -4.384  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.699   0.222  -5.274  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.579   1.266  -4.194  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.453   1.262  -4.663  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.638   3.075  -5.320  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.213   3.141  -2.906  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.485   3.251  -3.216  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.939   1.132  -2.039  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.802   3.040  -1.356  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.671   2.840   2.686  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.152   2.530   1.879  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.675   5.182   1.974  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.876   6.561   3.553  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.265   6.163   0.766  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.493   4.624   1.705  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.891   4.061   0.135  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.509   3.144   1.632  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.002   4.920  -1.404  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.553   5.797  -2.677  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.011   4.402  -0.368  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.487   2.456  -1.802  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.998   3.159  -1.186  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.480   3.441  -2.865  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.681   5.943  -2.445  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.653   6.676  -0.443  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.101   7.089  -0.088  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.020   8.502  -2.312  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.492   7.953  -1.728  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.707   6.502  -3.811  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.357   1.439  -0.254  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.227   0.210  -1.173  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.857   1.765  -1.901  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.455  -0.973  -1.191  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.537   0.462   0.669  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.162   0.274   1.058  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.108  -1.714   1.395  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.137  -0.975   2.656  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.016  -2.905   2.050  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.715  -1.303   1.404  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.235  -1.666   3.046  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.699  -3.854   2.308  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.900  -3.656   3.866  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.973  -4.264   4.716  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.418  -4.028   5.789  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.170  -2.691   4.795  0.00  0.00           H+0
CONECT    1    2   58   59                                                  
CONECT    2    1    3    7                                                  
CONECT    3    4    2   60   61                                             
CONECT    4    5    3   62   63                                             
CONECT    5   56    4    6    8                                             
CONECT    6    7    5                                                       
CONECT    7    2    6   64   65                                             
CONECT    8    9    5                                                       
CONECT    9   55    8   66   10                                             
CONECT   10   11    9   67   68                                             
CONECT   11   69   12   53   10                                             
CONECT   12   13   50   70   11                                             
CONECT   13   14   12   71   72                                             
CONECT   14   13   15   73                                                  
CONECT   15   16   48   14                                                  
CONECT   16   15   17   74   75                                             
CONECT   17   16   19   18   76                                             
CONECT   18   17   77                                                       
CONECT   19   20   17   78   79                                             
CONECT   20   48   19   21   80                                             
CONECT   21   20   22                                                       
CONECT   22   36   23   21   81                                             
CONECT   23   24   22                                                       
CONECT   24   25   23   82   83                                             
CONECT   25   31   24   26   84                                             
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   85                                                       
CONECT   31   36   25   32   86                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   87   88   89                                             
CONECT   35   33                                                            
CONECT   36   22   31   37   90                                             
CONECT   37   38   36                                                       
CONECT   38   46   39   37   91                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41   92                                             
CONECT   41   40   93   94   95                                             
CONECT   42   44   40   43   96                                             
CONECT   43   42   97                                                       
CONECT   44   42   46   45   98                                             
CONECT   45   44   99                                                       
CONECT   46   44   38   47  100                                             
CONECT   47   46  101                                                       
CONECT   48   20   15   49   50                                             
CONECT   49   48  102  103  104                                             
CONECT   50   12   48   51  105                                             
CONECT   51   52   50  106  107                                             
CONECT   52   53   51  108  109                                             
CONECT   53   55   52   54   11                                             
CONECT   54   53  110  111  112                                             
CONECT   55   53    9   56  113                                             
CONECT   56    5   55   57  114                                             
CONECT   57   56  115  116  117                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   54                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   57                                                            
CONECT  116   57                                                            
CONECT  117   57                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  248    0
END

RDKit          3D

117124  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀O₁₆S

Average Mass

828.9600 Da

Monoisotopic Mass

828.36021 Da

IUPAC Name

[(3S,4R,5R,6S)-4-(acetyloxy)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-6-[(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-oloxy]oxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C2=C([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]5([H])O[C@@]6(OC([H])([H])C(=C([H])[H])C([H])([H])C6([H])[H])[C@@]([H])(C([H])([H])[H])[C@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[S](=O)(=O)O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H]

InChI Identifier

InChI=1S/C40H60O16S/c1-18-9-12-40(50-16-18)19(2)30-27(55-40)15-26-24-8-7-22-13-23(42)14-29(39(22,6)25(24)10-11-38(26,30)5)53-37-35(54-36-33(45)32(44)31(43)20(3)51-36)34(52-21(4)41)28(17-49-37)56-57(46,47)48/h7,19-20,23-37,42-45H,1,8-17H2,2-6H3,(H,46,47,48)/t19-,20-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,40+/m0/s1

InChI Key

WEHSHDZPTCSFER-VXIALJNCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Rusci rhizoma	JEOL database	Barbic, M., et al, Phytochem. 90, 106 (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	1.29	ALOGPS
logP	0.19	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	226.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	197.9 m³·mol⁻¹	ChemAxon
Polarizability	86.55 Å³	ChemAxon
Number of Rings	8	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

Barbic, M., et al. (2013). Barbic, M., et al, Phytochem. 90, 106 (2013) . Phytochem..

Showing NP-Card for 3'-O-acetyl-4'-O-sulphodeglucoruscin (NP0042140)

MOL for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

3D MOL for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

3D SDF for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

3D-SDF for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

PDB for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

3D PDB for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

SMILES for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

INCHI for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

Structure for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)

3D Structure for NP0042140 (3'-O-acetyl-4'-O-sulphodeglucoruscin)