NP-MRD: Showing NP-Card for sansevierin A (NP0028124)

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Record Information

Version

2.0

Created at

2021-06-19 20:05:47 UTC

Updated at

2021-06-29 23:54:42 UTC

NP-MRD ID

NP0028124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sansevierin A

Provided By

JEOL Database JEOL Logo

Description

sansevierin A is found in Sansevieria ehrenbergii. sansevierin A was first documented in 2005 (Pettit, G. R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122053D          

114121  0  0  0  0            999 V2000
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   -4.9947   -2.3083   -3.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  ISO  1  13  19
M  END

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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M  ISO  1  13  19
M  END


  Mrv1652306192122053D          

114121  0  0  0  0            999 V2000
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M  ISO  1  13  19
M  END
> <DATABASE_ID>
NP0028124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])C([H])([H])C3=C([H])[C@@]([H])(O[H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3([19C]([H])([H])[H])C([H])([H])C2([H])[H])[C@]([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])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1/i4+7

> <INCHI_KEY>
URNUXDFCHWVPIM-QGVFBHKASA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
745.936

> <EXACT_MASS>
745.45429015

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.29243699641405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,20'S)-13'-(19C)methyl-5,7',9'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.2796867923333306

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.720149860066059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.100264625778433

> <JCHEM_PKA_STRONGEST_BASIC>
-0.962818737276168

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
184.98730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,20'S)-13'-(19C)methyl-5,7',9'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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   -7.9541    1.3222   -2.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6610   -0.7825   -1.8731 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0036   -0.2633   -1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1453   -1.2836   -1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572    0.0024   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.6439   -3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4598   -0.9753   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935    2.2563   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5637    5.2139    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4498    1.7864    3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0755    1.0637    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0797    1.9194    7.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620    2.3744    7.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181    3.4526    8.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4055    2.1744    4.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    1.6235    5.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    4.8347    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368    6.0047    2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379    4.6306    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    5.6002    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    2.6567    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    1.5679   -2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8367   -0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417   -4.0243   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085   -4.5936    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -5.9699   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751   -5.9850   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -4.8222   -3.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542   -6.6563   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -4.0431   -4.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683   -4.9582   -5.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1934   -0.3707   -3.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2116    1.6286   -2.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7394   -1.8598   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9165    0.6655   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2293    0.5133   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7600   -1.1892    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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  6 45  1  0
 43 45  1  0
 43 40  1  0
 16 18  1  0
 19 18  1  0
 38 14  1  0
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  4  5  1  0
 47 48  1  0
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 22 21  1  0
 16 17  1  0
 37 26  1  0
 21 20  1  0
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 10 11  1  0
 12 13  1  6
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 26 27  1  0
 28 35  1  0
 35 37  1  0
 12 19  1  0
 35 36  1  0
  9  8  1  0
 28 34  1  6
 14 15  2  0
 28 29  1  0
 15 16  1  0
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 22 24  1  0
 34 33  1  0
 33 31  1  0
 31 30  1  0
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 31 32  1  0
 24 25  1  0
 40 39  1  0
 39  7  1  0
 25 26  1  0
 40 41  1  0
 37 22  1  0
 41 42  1  0
 45 46  1  0
 22 23  1  6
  7  8  1  0
 51 52  1  0
  2  1  1  0
 28 27  1  0
  7 59  1  6
 43105  1  6
 44106  1  0
 45107  1  6
 46108  1  0
  6 58  1  6
 40101  1  1
 10 61  1  0
 10 62  1  0
  9 60  1  1
 38 99  1  0
 38100  1  0
 11 63  1  0
 11 64  1  0
 15 68  1  0
 16 69  1  1
 19 72  1  1
 18 71  1  6
 21 75  1  0
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 20 73  1  0
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 13 65  1  0
 13 66  1  0
 13 67  1  0
 24 80  1  1
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 25 82  1  0
 52114  1  0
 51113  1  1
  4 57  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  6
 47109  1  6
 48110  1  0
 49111  1  6
 50112  1  0
 17 70  1  0
 37 98  1  6
 26 83  1  1
 35 94  1  1
 36 95  1  0
 36 96  1  0
 36 97  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 33 92  1  0
 33 93  1  0
 31 88  1  6
 32 89  1  0
 32 90  1  0
 32 91  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
M  ISO  1  13  19
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.948  -0.509   0.879  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.593  -0.893  -0.449  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.891  -0.192  -1.483  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.330  -0.535  -2.804  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.207  -1.927  -3.075  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.995  -2.308  -3.769  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.714  -2.182  -2.902  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.431  -0.802  -2.673  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.241  -0.557  -1.918  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.008  -0.626  -2.824  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.263  -0.216  -2.078  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.197   1.190  -1.414  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.142   2.277  -2.519  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.105   1.288  -0.609  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.148   1.718   0.664  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.046   2.135   1.460  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.309   1.058   2.350  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.275   2.466   0.582  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.484   1.366  -0.494  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.772   1.603  -1.311  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   1.862  -0.446  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.810   3.036   0.549  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.731   4.362  -0.222  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.547   2.792   1.412  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.015   1.727   2.421  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.501   1.996   2.653  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.703   2.580   3.944  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.628   3.662   3.786  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.460   4.659   4.937  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.908   4.051   6.264  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.316   3.466   6.133  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.742   2.761   7.416  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.376   2.518   4.935  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.972   3.174   3.734  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.240   4.263   2.426  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.306   5.171   1.819  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.962   3.005   1.591  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.375   0.842  -1.303  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.833  -2.907  -1.673  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.496  -4.181  -1.784  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.890  -5.127  -0.739  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.648  -5.663  -1.196  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.430  -4.741  -3.212  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.994  -6.050  -3.331  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.180  -3.789  -4.162  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.702  -4.012  -5.498  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.805  -0.107  -2.949  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.954   1.322  -2.808  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.661  -0.783  -1.873  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.004  -0.263  -1.903  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.085  -0.540  -0.472  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.818  -1.316   0.481  0.00  0.00           O+0
HETATM   53  H   UNK     0      -4.880  -0.758   0.867  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.415  -1.030   1.720  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.016   0.571   1.050  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.458  -1.973  -0.574  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.737   0.061  -3.508  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.909  -1.686  -4.668  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.871  -2.597  -3.467  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.145  -1.284  -1.101  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.157   0.002  -3.711  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.880  -1.644  -3.208  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.104  -0.266  -2.780  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.460  -0.975  -1.308  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.794   2.256  -3.087  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.940   2.142  -3.258  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.234   3.284  -2.099  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.102   1.753   1.186  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.206   3.015   2.063  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.521   0.837   2.803  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.026   3.391   0.043  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.630   0.421   0.048  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.656   2.452  -1.990  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.975   0.732  -1.944  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.250   0.934   0.084  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.860   2.068  -1.098  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.564   5.214   0.445  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.909   4.376  -0.943  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.656   4.543  -0.780  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.328   3.703   1.988  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.450   1.786   3.357  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.893   0.720   2.010  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.075   1.064   2.608  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.067   5.553   4.751  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.414   4.974   5.027  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.886   4.819   7.047  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.200   3.269   6.566  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.007   4.299   5.946  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.080   1.919   7.647  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.762   2.374   7.326  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.718   3.453   8.265  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.406   2.174   4.784  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.761   1.624   5.093  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.312   4.835   2.550  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.537   6.005   2.490  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.238   4.631   1.622  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.971   5.600   0.872  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.893   2.657   1.125  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.652   1.568  -2.077  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.227   0.837  -0.611  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.542  -4.024  -1.494  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.708  -4.594   0.201  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.560  -5.970  -0.547  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.175  -5.985  -0.408  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.388  -4.822  -3.550  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.354  -6.656  -2.908  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.247  -4.043  -4.179  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.868  -4.958  -5.678  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.193  -0.371  -3.939  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.212   1.629  -2.249  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.739  -1.860  -2.060  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.916   0.666  -2.204  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.229   0.513  -0.200  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.760  -1.189   0.247  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3   51    1   56                                             
CONECT    3    4    2                                                       
CONECT    4   47    3    5   57                                             
CONECT    5    6    4                                                       
CONECT    6    5    7   45   58                                             
CONECT    7    6   39    8   59                                             
CONECT    8    9    7                                                       
CONECT    9   10   38    8   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   12   10   63   64                                             
CONECT   12   11   14   13   19                                             
CONECT   13   12   65   66   67                                             
CONECT   14   38   12   15                                                  
CONECT   15   14   16   68                                                  
CONECT   16   18   17   15   69                                             
CONECT   17   16   70                                                       
CONECT   18   16   19   24   71                                             
CONECT   19   18   20   12   72                                             
CONECT   20   19   21   73   74                                             
CONECT   21   22   20   75   76                                             
CONECT   22   21   24   37   23                                             
CONECT   23   22   77   78   79                                             
CONECT   24   18   22   25   80                                             
CONECT   25   24   26   81   82                                             
CONECT   26   37   27   25   83                                             
CONECT   27   26   28                                                       
CONECT   28   35   34   29   27                                             
CONECT   29   28   30   84   85                                             
CONECT   30   29   31   86   87                                             
CONECT   31   33   30   32   88                                             
CONECT   32   31   89   90   91                                             
CONECT   33   34   31   92   93                                             
CONECT   34   28   33                                                       
CONECT   35   28   37   36   94                                             
CONECT   36   35   95   96   97                                             
CONECT   37   26   35   22   98                                             
CONECT   38   14    9   99  100                                             
CONECT   39   40    7                                                       
CONECT   40   43   39   41  101                                             
CONECT   41   40   42  102  103                                             
CONECT   42   41  104                                                       
CONECT   43   45   40   44  105                                             
CONECT   44   43  106                                                       
CONECT   45    6   43   46  107                                             
CONECT   46   45  108                                                       
CONECT   47   49    4   48  109                                             
CONECT   48   47  110                                                       
CONECT   49   51   47   50  111                                             
CONECT   50   49  112                                                       
CONECT   51   49    2   52  113                                             
CONECT   52   51  114                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    4                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  242    0
END

RDKit          3D

114121  0  0  0  0  0  0  0  0999 V2000
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M  ISO  1  13  19
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₂O₁₃

Average Mass

745.9360 Da

Monoisotopic Mass

745.45429 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'R,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,20'S)-13'-(19C)methyl-5,7',9'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-20'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@]2([H])C([H])([H])C3=C([H])[C@@]([H])(O[H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3([19C]([H])([H])[H])C([H])([H])C2([H])[H])[C@]([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])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-25(52-39)14-23-27-22(8-10-38(23,28)5)37(4)9-7-21(12-20(37)13-24(27)41)49-36-34(32(45)30(43)26(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h13,17-19,21-36,40-46H,6-12,14-16H2,1-5H3/t17-,18+,19+,21+,22+,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1/i4+7

InChI Key

URNUXDFCHWVPIM-QGVFBHKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Sansevieria ehrenbergii	JEOL database	Pettit, G. R., et al, J. Nat. Prod. 68, 729 (2005)

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	0.86	ALOGPS
logP	1.28	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.1	ChemAxon
pKa (Strongest Basic)	-0.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	196.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	184.99 m³·mol⁻¹	ChemAxon
Polarizability	81.29 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	No	ChemAxon

External Links

Not Available

References

General References

Pettit, G. R., et al. (2005). Pettit, G. R., et al, J. Nat. Prod. 68, 729 (2005). J. Nat. Prod..

Showing NP-Card for sansevierin A (NP0028124)

MOL for NP0028124 (sansevierin A)

3D MOL for NP0028124 (sansevierin A)

3D SDF for NP0028124 (sansevierin A)

3D-SDF for NP0028124 (sansevierin A)

PDB for NP0028124 (sansevierin A)

3D PDB for NP0028124 (sansevierin A)

SMILES for NP0028124 (sansevierin A)

INCHI for NP0028124 (sansevierin A)

Structure for NP0028124 (sansevierin A)

3D Structure for NP0028124 (sansevierin A)