NP-MRD: Showing NP-Card for 3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+ (NP0034524)

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Record Information

Version

2.0

Created at

2021-06-20 18:13:46 UTC

Updated at

2021-06-30 00:04:57 UTC

NP-MRD ID

NP0034524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+

Provided By

JEOL Database JEOL Logo

Description

3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+ is found in Caulophyllum thalictroides. 3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+ was first documented in 2009 (Matsuo, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120133D          

 99106  0  0  0  0            999 V2000
    4.5003   -1.7354    6.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.8678    6.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1087   -1.3784    7.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    0.6011    6.7462 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4803    1.5736    6.3659 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9574    1.4051    4.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9473    1.8366    3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    2.7615    3.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    1.0723    2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.1488    2.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7439   -0.0540    4.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9020   -0.9824    4.9362 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9610   -1.0731    2.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9659   -2.0881    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -1.3667    0.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202120133D          

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  2  3  1  0  0  0  0
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 20 21  1  0  0  0  0
 10  9  1  6  0  0  0
 16 15  1  0  0  0  0
  6  7  1  6  0  0  0
  9  7  1  0  0  0  0
 39 41  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  1  0  0  0  0
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 35 84  1  0  0  0  0
 45 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@]23OC(=O)[C@@]4(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]24[H])[C@@]([H])(O[H])C([H])([H])[C@@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-29(2)11-12-34-19(13-29)35(45-28(34)41)26-24(44-26)25-30(3)9-8-21(43-27-23(40)22(39)17(37)15-42-27)31(4,16-36)18(30)7-10-32(25,5)33(35,6)14-20(34)38/h17-27,36-40H,7-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23+,24-,25+,26-,27-,30-,31-,32+,33-,34+,35+/m0/s1

> <INCHI_KEY>
KPDWRBIMRAFVNS-JGCNGFDTSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.82295559447633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,17S,18R,23S)-17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.0213051653333327

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.35744826038545

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.24263804063786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857244995316144

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
159.61030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,17S,18R,23S)-17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
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 35 84  1  0
 45 99  1  0
M  END

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       4.500  -1.735   6.717  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.260  -0.868   6.431  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.109  -1.378   7.317  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.595   0.601   6.746  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.480   1.574   6.366  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.957   1.405   4.935  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.947   1.837   3.881  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.737   2.761   3.954  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.754   1.072   2.762  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.649   0.149   2.974  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.744  -0.054   4.499  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.902  -0.982   4.936  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.961  -1.073   2.151  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.966  -2.088   2.069  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.244  -1.367   0.850  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.079  -0.522   0.367  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.253  -0.682  -1.176  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.943  -0.264  -2.065  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.572  -2.180  -1.457  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.173  -2.436  -2.833  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.438  -1.619  -3.091  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.815  -1.879  -4.444  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.003  -2.659  -4.574  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.775  -4.034  -4.257  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.328  -4.788  -5.381  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.419  -4.887  -6.455  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.803  -5.030  -7.741  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.333  -3.653  -6.443  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.890  -3.451  -7.753  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.537  -2.429  -6.006  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.372  -1.258  -6.071  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.253  -0.080  -2.864  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.472   0.562  -4.031  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.668   0.597  -2.844  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.433   0.382  -4.030  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.569   0.143  -1.453  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.394   1.620  -1.035  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.048   1.760   0.455  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.195   0.950   0.919  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.441   1.676   0.329  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.287   0.865   2.545  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.949   0.095   3.136  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.229   2.277   3.213  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.688   2.261   4.688  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.851   3.607   5.133  0.00  0.00           O+0
HETATM   46  H   UNK     0       5.357  -1.417   6.112  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.795  -1.670   7.770  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.307  -2.790   6.489  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.884  -2.429   7.099  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.373  -1.310   8.379  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.184  -0.812   7.175  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.509   0.892   6.210  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.821   0.718   7.814  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.855   2.594   6.519  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.649   1.448   7.071  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.829  -0.476   4.920  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.803  -0.764   4.347  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.633  -2.021   4.701  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.997  -1.384   2.215  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.796  -1.892   0.084  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.810  -0.953   0.845  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.905  -0.433  -1.572  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.908   0.785  -2.361  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.000  -0.837  -2.994  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.278  -2.555  -0.703  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.332  -2.793  -1.359  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.413  -3.504  -2.918  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.439  -2.262  -3.628  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.209  -1.976  -2.393  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.753  -2.289  -3.864  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.403  -4.349  -5.777  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.065  -5.793  -5.035  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.032  -5.781  -6.295  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.475  -4.696  -8.374  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.175  -3.806  -5.757  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.224  -2.530  -7.739  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.716  -2.243  -6.710  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.874  -0.570  -5.570  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.044   0.531  -4.965  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.530   0.053  -4.239  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.251   1.616  -3.835  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.258   0.221  -2.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.577   1.681  -2.739  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.234   0.931  -3.935  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.311  -0.259  -0.742  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.649   2.126  -1.654  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.324   2.177  -1.183  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.940   1.454   1.008  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.908   2.825   0.680  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.680   2.595   0.868  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.294   1.999  -0.702  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.336   1.048   0.331  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.897   0.483   2.759  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.023   0.192   4.223  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.934  -0.977   2.938  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.838   3.008   2.672  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.787   2.690   3.165  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.123   1.855   5.303  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.643   3.991   4.708  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4   12    1    3                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5    2   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6   44   11    5    7                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   41   11    9   13                                             
CONECT   11   10    6   12   56                                             
CONECT   12   11    2   57   58                                             
CONECT   13   15   14   10   59                                             
CONECT   14   15   13                                                       
CONECT   15   13   14   16   60                                             
CONECT   16   17   39   61   15                                             
CONECT   17   19   36   18   16                                             
CONECT   18   17   62   63   64                                             
CONECT   19   20   17   65   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   32   22   20   69                                             
CONECT   22   21   23                                                       
CONECT   23   30   24   22   70                                             
CONECT   24   25   23                                                       
CONECT   25   26   24   71   72                                             
CONECT   26   28   25   27   73                                             
CONECT   27   26   74                                                       
CONECT   28   30   26   29   75                                             
CONECT   29   28   76                                                       
CONECT   30   23   28   31   77                                             
CONECT   31   30   78                                                       
CONECT   32   21   36   33   34                                             
CONECT   33   32   79   80   81                                             
CONECT   34   32   35   82   83                                             
CONECT   35   34   84                                                       
CONECT   36   32   17   37   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   37   39   88   89                                             
CONECT   39   40   38   16   41                                             
CONECT   40   39   90   91   92                                             
CONECT   41   10   43   42   39                                             
CONECT   42   41   93   94   95                                             
CONECT   43   41   44   96   97                                             
CONECT   44   43    6   45   98                                             
CONECT   45   44   99                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  212    0
END

RDKit          3D

99106  0  0  0  0  0  0  0  0999 V2000
    4.5003   -1.7354    6.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.8678    6.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1087   -1.3784    7.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5954    0.6011    6.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.5736    6.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.4051    4.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9473    1.8366    3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371    2.7615    3.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537    1.0723    2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    0.1488    2.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7439   -0.0540    4.4988 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9020   -0.9824    4.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -1.0731    2.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9659   -2.0881    2.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -1.3667    0.8504 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0791   -0.5215    0.3665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2531   -0.6819   -1.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9431   -0.2643   -2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721   -2.1800   -1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -2.4361   -2.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383   -1.6189   -3.0907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8154   -1.8791   -4.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0031   -2.6585   -4.5736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7750   -4.0343   -4.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277   -4.7877   -5.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4192   -4.8868   -6.4550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8034   -5.0304   -7.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332   -3.6526   -6.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8895   -3.4513   -7.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371   -2.4294   -6.0062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3717   -1.2582   -6.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.0797   -2.8643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4716    0.5620   -4.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.5966   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4330    0.3816   -4.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    0.1430   -1.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3942    1.6202   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.7597    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    0.9499    0.9185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4410    1.6760    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866    0.8649    2.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9489    0.0950    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    2.2774    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    2.2614    4.6878 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8513    3.6075    5.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -1.4171    6.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.6695    7.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -2.7896    6.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -2.4287    7.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.3098    8.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840   -0.8119    7.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5087    0.8918    6.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205    0.7175    7.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.5936    6.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491    1.4483    7.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.4762    4.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -0.7640    4.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -2.0208    4.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970   -1.3839    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.8917    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -0.9529    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -0.4326   -1.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    0.7851   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -0.8372   -2.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779   -2.5551   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319   -2.7926   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -3.5038   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -2.2618   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -1.9757   -2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535   -2.2891   -3.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028   -4.3487   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -5.7930   -5.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1225    1.8547    5.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₀

Average Mass

634.8070 Da

Monoisotopic Mass

634.37170 Da

IUPAC Name

(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,17S,18R,23S)-17-hydroxy-10-(hydroxymethyl)-6,10,14,15,21,21-hexamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,24-dioxaheptacyclo[16.5.2.0^{1,15}.0^{2,4}.0^{5,14}.0^{6,11}.0^{18,23}]pentacosan-25-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])[C@]2([H])O[C@]2([H])[C@]23OC(=O)[C@@]4(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]24[H])[C@@]([H])(O[H])C([H])([H])[C@@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C35H54O10/c1-29(2)11-12-34-19(13-29)35(45-28(34)41)26-24(44-26)25-30(3)9-8-21(43-27-23(40)22(39)17(37)15-42-27)31(4,16-36)18(30)7-10-32(25,5)33(35,6)14-20(34)38/h17-27,36-40H,7-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23+,24-,25+,26-,27-,30-,31-,32+,33-,34+,35+/m0/s1

InChI Key

KPDWRBIMRAFVNS-JGCNGFDTSA-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
Caulophyllum thalictroides	JEOL database	Matsuo, Y., et al, J. Nat. Prod. 72, 1155 (2009)

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	2.25	ALOGPS
logP	2.02	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	159.61 m³·mol⁻¹	ChemAxon
Polarizability	69.82 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

Matsuo, Y., et al. (2009). Matsuo, Y., et al, J. Nat. Prod. 72, 1155 (2009). J. Nat. Prod..

Showing NP-Card for 3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+ (NP0034524)

MOL for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

3D MOL for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

3D SDF for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

3D-SDF for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

PDB for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

3D PDB for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

SMILES for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

INCHI for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

Structure for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)

3D Structure for NP0034524 (3beta-[(alpha-L-arabinopyranosyl)oxy]-11alpha,12alpha-epoxy-13beta,16alph+)