Np mrd loader

Showing NP-Card for sapinmusaponin F (NP0032142)

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Record Information
Version2.0
Created at2021-06-19 23:01:41 UTC
Updated at2021-06-30 00:01:09 UTC
NP-MRD IDNP0032142
Secondary Accession NumbersNone
Natural Product Identification
Common Namesapinmusaponin F
Provided ByJEOL DatabaseJEOL Logo
Description sapinmusaponin F is found in Sapindus mukorossi and Stemona tuberosa. sapinmusaponin F was first documented in 2006 (Huang, H. -C., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0032142 (sapinmusaponin F)


  Mrv1652306202101013D          

125131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0032142 (sapinmusaponin F)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   -5.0681    3.4228   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    2.1918    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    2.2416    1.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9842    3.1235    2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378    2.3533    2.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0782    2.5067    4.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064    3.3368    5.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    4.4056    4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969    3.2505    6.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    0.9027    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    0.8689    2.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0032142 (sapinmusaponin F)


  Mrv1652306202101013D          

125131  0  0  0  0            999 V2000
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    0.4254   -2.0085   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3035   -3.2526   -2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.5471   -0.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2575   -0.0337   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7046    0.3670   -0.1381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2848   -0.5098    0.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2776    3.3083   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8042   -3.5230    2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0032142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C(=C([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@]4([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,41+,42-,43+/m0/s1

> <INCHI_KEY>
JCXTUBDLXJSOQG-CKAJVLNKSA-N

> <FORMULA>
C43H70O12

> <MOLECULAR_WEIGHT>
779.021

> <EXACT_MASS>
778.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.10470373694739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.9922884686666653

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444313325199499

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917408578850669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
203.78760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0032142 (sapinmusaponin F)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   -5.0681    3.4228   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    2.1918    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0730    2.2416    1.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9842    3.1235    2.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378    2.3533    2.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0782    2.5067    4.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064    3.3368    5.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4477    4.4056    4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969    3.2505    6.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    0.9027    2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846    0.8689    2.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8057   -0.3579    1.2749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1534   -1.6912    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -2.6787    1.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -2.0262    0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9801   -2.4006   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -2.3693    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -3.2524    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -3.4651    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -2.3295    0.2563 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7276   -2.5025    0.1981 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2062   -3.8722   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013   -2.3901    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -1.3333   -0.6345 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7452   -1.5271   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5110   -0.3541   -0.5147 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0622    0.7725   -1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0032142 (sapinmusaponin F)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.068   3.423  -0.605  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.366   2.192   0.041  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.073   2.242   1.435  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.984   3.123   2.099  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.038   2.353   2.686  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.078   2.507   4.192  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.406   3.337   5.017  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.448   4.406   4.572  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.597   3.251   6.509  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.794   0.903   2.275  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.285   0.869   2.071  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.806  -0.358   1.275  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.153  -1.691   2.001  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.679   1.715  0.00  0.00           C+0
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HETATM   19  C   UNK     0       0.428  -3.465   1.008  0.00  0.00           C+0
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HETATM   21  C   UNK     0       2.728  -2.502   0.198  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.206  -3.872  -0.331  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.301  -2.390   1.639  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.337  -1.333  -0.635  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.745  -1.527  -0.825  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.511  -0.354  -0.515  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.062   0.773  -1.260  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.789   1.970  -0.925  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.120   3.142  -1.650  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.817   3.331  -1.075  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.978   4.166  -1.877  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.101   4.845  -0.964  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.958   5.465  -1.558  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.355   6.620  -2.476  0.00  0.00           C+0
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HETATM   37  C   UNK     0       0.781   3.075  -2.431  0.00  0.00           C+0
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HETATM   56  H   UNK     0      -5.278   3.308  -1.672  0.00  0.00           H+0
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HETATM   66  H   UNK     0      -7.281   2.445   6.797  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.008   4.189   6.895  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.311   0.700   1.328  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.149   0.169   3.006  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.825   0.873   3.068  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.342  -0.355   0.316  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.261  -1.559   3.084  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.105  -2.085   1.627  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.383  -3.675   1.463  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.397  -2.795   2.622  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.740  -1.757  -1.592  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.068  -2.356  -0.623  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.749  -3.432  -1.038  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.560  -3.834   1.856  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.804  -3.523   2.035  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.609  -4.441   0.549  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.010  -1.426   0.872  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.292  -3.979  -0.217  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.760  -4.703   0.223  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.998  -4.021  -1.389  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.397  -2.405   1.637  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.988  -1.457   2.120  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.975  -3.221   2.273  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.157  -0.402  -0.078  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.410  -0.168   0.563  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.699   2.144   0.156  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.689   4.068  -1.521  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.025   2.916  -2.719  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.588   4.926  -2.381  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.405   5.913  -0.723  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.024   7.309  -1.950  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.889   6.282  -3.367  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.470   7.175  -2.804  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.330   4.795  -3.192  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.805   3.979  -0.530  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.769   2.497  -1.500  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.867   2.316  -3.131  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.712   2.312  -3.033  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.588   3.325  -4.723  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.345   1.670  -2.414  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.964   2.676  -1.093  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.934   0.760   0.455  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.428  -0.532  -0.742  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.055  -0.967  -1.924  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.822  -2.473  -0.196  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.873  -2.090  -2.625  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.155  -0.379  -2.567  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.124   0.046  -1.355  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.758  -0.769  -2.866  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.236  -2.993  -2.941  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.249  -4.074  -1.557  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.266  -3.644  -2.343  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.624  -1.735  -1.700  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.578   0.295   0.295  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.992   0.539  -1.395  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.331   0.312  -1.036  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.695   1.422   0.154  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.433  -0.508   2.229  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.900  -0.673   3.178  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.470   0.884   2.487  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    4   11    2   59                                             
CONECT    4    5    3                                                       
CONECT    5   10    4    6   60                                             
CONECT    6    5    7   61                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   62   63   64                                             
CONECT    9    7   65   66   67                                             
CONECT   10   11    5   68   69                                             
CONECT   11   12   10    3   70                                             
CONECT   12   13   54   11   71                                             
CONECT   13   14   12   72   73                                             
CONECT   14   15   13   74   75                                             
CONECT   15   17   54   14   16                                             
CONECT   16   15   76   77   78                                             
CONECT   17   18   51   15                                                  
CONECT   18   19   17   79                                                  
CONECT   19   20   18   80   81                                             
CONECT   20   19   21   49   82                                             
CONECT   21   22   24   20   23                                             
CONECT   22   21   83   84   85                                             
CONECT   23   21   86   87   88                                             
CONECT   24   47   25   21   89                                             
CONECT   25   24   26                                                       
CONECT   26   45   27   25   90                                             
CONECT   27   28   26                                                       
CONECT   28   41   27   29   91                                             
CONECT   29   30   28   92   93                                             
CONECT   30   31   29                                                       
CONECT   31   30   39   32   94                                             
CONECT   32   33   31                                                       
CONECT   33   32   35   34   95                                             
CONECT   34   33   96   97   98                                             
CONECT   35   33   37   36   99                                             
CONECT   36   35  100                                                       
CONECT   37   38   35   39  101                                             
CONECT   38   37  102                                                       
CONECT   39   37   31   40  103                                             
CONECT   40   39  104                                                       
CONECT   41   43   28   42  105                                             
CONECT   42   41  106                                                       
CONECT   43   45   41   44  107                                             
CONECT   44   43  108                                                       
CONECT   45   26   43   46  109                                             
CONECT   46   45  110                                                       
CONECT   47   24   48  111  112                                             
CONECT   48   47   49  113  114                                             
CONECT   49   51   50   48   20                                             
CONECT   50   49  115  116  117                                             
CONECT   51   49   17   52  118                                             
CONECT   52   51   53  119  120                                             
CONECT   53   54   52  121  122                                             
CONECT   54   53   15   12   55                                             
CONECT   55   54  123  124  125                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  262    0
END
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3D PDB for NP0032142 (sapinmusaponin F)

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SMILES for NP0032142 (sapinmusaponin F)
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C(=C([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@]4([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0032142 (sapinmusaponin F)
InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,41+,42-,43+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H70O12
Average Mass779.0210 Da
Monoisotopic Mass778.48673 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,7R,11S,14S,15S)-14-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C(=C([H])C([H])([H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@]4([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,41+,42-,43+/m0/s1
InChI KeyJCXTUBDLXJSOQG-CKAJVLNKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sapindus mukorossiPlant
Stemona tuberosaJEOL database
    • Huang, H. -C., et al, J. Nat. Prod. 69, 763 (2006) 
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.84ALOGPS
logP3.99ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.76 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity203.79 m³·mol⁻¹ChemAxon
Polarizability87.1 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Huang, H. -C., et al. (2006). Huang, H. -C., et al, J. Nat. Prod. 69, 763 (2006) . J. Nat. Prod..