NP-MRD: Showing NP-Card for mulavanin D (NP0039621)

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Record Information

Version

2.0

Created at

2021-06-20 21:59:56 UTC

Updated at

2021-06-30 00:13:04 UTC

NP-MRD ID

NP0039621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mulavanin D

Provided By

JEOL Database JEOL Logo

Description

mulavanin D is found in Munronia delavayi. mulavanin D was first documented in 2010 (Lin, B.-D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123593D          

103107  0  0  0  0            999 V2000
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   -1.0729    1.5867    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1735    0.0378   -1.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7069   -0.9326   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123593D          

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M  END
> <DATABASE_ID>
NP0039621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(OC([H])=O)[C@@]([H])(C(=C([H])[H])[C@@]23O[C@]2([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O15/c1-10-19(2)30(43)34(45)51-32-31(49-18-39)29(20(3)38-27(52-38)13-24(37(32,38)8)23-11-12-47-16-23)35(6)15-25(50-22(5)41)33(44)53-36(7,17-48-21(4)40)26(35)14-28(42)46-9/h11-12,16,18-19,24-27,29-32,43H,3,10,13-15,17H2,1-2,4-9H3/t19-,24+,25+,26-,27-,29-,30-,31-,32+,35+,36-,37-,38-/m1/s1

> <INCHI_KEY>
HPXMUMVJADUQCO-PIZKFWHFSA-N

> <FORMULA>
C38H50O15

> <MOLECULAR_WEIGHT>
746.803

> <EXACT_MASS>
746.31497091

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27030162695769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,4R,5R,6R,7aS,7bR)-6-[(2S,3R,4R,6S)-6-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-4-yl (2R,3R)-2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.6520919756666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.480232892206171

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8598508886906466

> <JCHEM_POLAR_SURFACE_AREA>
203.69999999999996

> <JCHEM_REFRACTIVITY>
179.07209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,4R,5R,6R,7aS,7bR)-6-[(2S,3R,4R,6S)-6-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-4-yl (2R,3R)-2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
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 10 63  1  0
 10 64  1  0
 10 65  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 39 86  1  0
 39 87  1  0
 39 88  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      -1.955   2.600   0.373  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.073   1.587   0.450  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.375   1.026  -0.806  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.088   1.667  -1.150  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.113   3.143  -0.662  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.204   0.924  -0.334  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.174   0.038  -1.127  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.707  -0.933  -0.206  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.158  -2.079  -0.790  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.719  -2.999   0.250  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.120  -2.325  -1.988  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.291   0.913  -1.670  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.485   0.671  -1.525  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.883   2.077  -2.229  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.807   2.220  -3.208  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.258   1.448  -4.470  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.806   3.756  -3.509  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.068   4.191  -4.064  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.087   4.459  -5.397  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.456   4.901  -5.814  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.134   4.346  -6.155  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.396   1.654  -2.733  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.241   2.194  -3.638  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.655   1.095  -4.174  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.242   0.060  -4.677  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.964   1.431  -4.023  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.877   0.442  -4.504  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.547  -0.557  -0.846  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.356  -1.100  -1.830  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.103  -2.093  -2.634  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.203  -2.618  -2.575  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.379  -1.320   0.525  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.849  -2.687   0.395  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.088  -3.639   0.096  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.282  -3.417  -0.052  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.604  -5.003  -0.088  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.637  -5.238   0.863  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.407  -6.174  -0.053  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.265  -7.454  -0.570  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.987  -6.388   1.363  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.126  -7.399   1.404  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.188  -0.640   1.657  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.718  -0.767   1.419  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.805  -1.104   3.113  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.422  -2.366   3.626  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.791  -3.643   3.695  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.713  -4.514   4.224  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.866  -3.862   4.510  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.682  -2.566   4.157  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.103   0.152   3.987  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.788   1.305   3.075  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.442   1.142   2.380  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.781   0.833   1.666  0.00  0.00           C+0
HETATM   54  H   UNK     0      -2.480   2.960   1.252  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.174   3.101  -0.565  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.014   1.365  -1.626  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.905   3.225   0.410  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.393   3.769  -1.196  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.104   3.588  -0.781  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.759   0.329   0.459  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.804   1.654   0.230  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.694  -0.493  -1.946  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.628  -2.565   0.674  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.966  -3.959  -0.212  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.977  -3.176   1.032  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.603   1.644  -5.324  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.287   1.700  -4.749  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.262   0.367  -4.291  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.707   4.328  -2.585  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.983   4.076  -4.150  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.451   5.140  -6.881  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.741   5.798  -5.258  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.174   4.096  -5.639  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.444   0.595  -2.983  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.614   2.667  -4.551  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.353   2.950  -3.116  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.892   0.818  -4.354  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.725   0.267  -5.574  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.764  -0.488  -3.938  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.574  -0.737  -1.193  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.687  -2.369  -3.351  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.678  -1.340   0.804  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.073  -4.969  -1.079  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.196  -4.438   0.869  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.234  -5.938  -0.736  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.463  -8.261  -0.696  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.726  -7.282  -1.549  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.045  -7.803   0.115  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.200  -6.714   2.054  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.373  -5.439   1.750  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.918  -7.128   0.699  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.779  -8.409   1.167  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.563  -7.429   2.408  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.043  -1.812   1.407  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.029  -0.332   0.464  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.290  -0.242   2.192  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.287  -1.252   3.140  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.213  -3.900   3.387  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.702  -5.572   4.447  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.531  -1.919   4.337  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.478   0.167   4.886  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.152   0.207   4.296  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.118   2.285   3.372  0.00  0.00           H+0
CONECT    1    2   54   55                                                  
CONECT    2   53    1    3                                                  
CONECT    3    4   56   28    2                                             
CONECT    4    3    6   22    5                                             
CONECT    5    4   57   58   59                                             
CONECT    6    7    4   60   61                                             
CONECT    7   12    6    8   62                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   63   64   65                                             
CONECT   11    9                                                            
CONECT   12    7   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   16   14   17   22                                             
CONECT   16   15   66   67   68                                             
CONECT   17   18   15   69   70                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   71   72   73                                             
CONECT   21   19                                                            
CONECT   22    4   15   23   74                                             
CONECT   23   24   22   75   76                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   77   78   79                                             
CONECT   28   29    3   32   80                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   81                                                  
CONECT   31   30                                                            
CONECT   32   33   42   28   82                                             
CONECT   33   32   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   34   38   37   83                                             
CONECT   37   36   84                                                       
CONECT   38   36   40   39   85                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   41   89   90                                             
CONECT   41   40   91   92   93                                             
CONECT   42   53   43   44   32                                             
CONECT   43   42   94   95   96                                             
CONECT   44   50   42   45   97                                             
CONECT   45   49   46   44                                                  
CONECT   46   47   45   98                                                  
CONECT   47   48   46   99                                                  
CONECT   48   49   47                                                       
CONECT   49   45   48  100                                                  
CONECT   50   51   44  101  102                                             
CONECT   51   52   53   50  103                                             
CONECT   52   53   51                                                       
CONECT   53   52   42    2   51                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -1.9546    2.5998    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.5867    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.0259   -0.8062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0883    1.6665   -1.1498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1135    3.1434   -0.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.9236   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.0378   -1.1268 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7069   -0.9326   -0.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -2.0788   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -2.9989    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -2.3248   -1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.9130   -1.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    0.6709   -1.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8826    2.0768   -2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    2.2196   -3.2075 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2581    1.4483   -4.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.7560   -3.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683    4.1914   -4.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871    4.4591   -5.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    4.9011   -5.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    4.3463   -6.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    1.6544   -2.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2414    2.1941   -3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    1.0950   -4.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    0.0595   -4.6768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.4306   -4.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8765    0.4415   -4.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.5571   -0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3562   -1.0999   -1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -2.0928   -2.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -2.6182   -2.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -1.3202    0.5248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8485   -2.6866    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -3.6391    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819   -3.4166   -0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -5.0035   -0.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6374   -5.2378    0.8633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -6.1741   -0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2648   -7.4536   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -6.3885    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -7.3990    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -0.6396    1.6574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7179   -0.7670    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047   -1.1039    3.1127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4218   -2.3665    3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -3.6429    3.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -4.5140    4.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -3.8616    4.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -2.5655    4.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030    0.1522    3.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    1.3052    3.0749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4419    1.1421    2.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.8326    1.6662 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₁₅

Average Mass

746.8030 Da

Monoisotopic Mass

746.31497 Da

IUPAC Name

(3R,3aR,4R,5R,6R,7aS,7bR)-6-[(2S,3R,4R,6S)-6-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-4-yl (2R,3R)-2-hydroxy-3-methylpentanoate

Traditional Name

(3R,3aR,4R,5R,6R,7aS,7bR)-6-[(2S,3R,4R,6S)-6-(acetyloxy)-2-[(acetyloxy)methyl]-3-(2-methoxy-2-oxoethyl)-2,4-dimethyl-7-oxooxepan-4-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-4-yl (2R,3R)-2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)O[C@@]1([H])[C@]([H])(OC([H])=O)[C@@]([H])(C(=C([H])[H])[C@@]23O[C@]2([H])C([H])([H])[C@@]([H])(C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)O[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@]1([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H50O15/c1-10-19(2)30(43)34(45)51-32-31(49-18-39)29(20(3)38-27(52-38)13-24(37(32,38)8)23-11-12-47-16-23)35(6)15-25(50-22(5)41)33(44)53-36(7,17-48-21(4)40)26(35)14-28(42)46-9/h11-12,16,18-19,24-27,29-32,43H,3,10,13-15,17H2,1-2,4-9H3/t19-,24+,25+,26-,27-,29-,30-,31-,32+,35+,36-,37-,38-/m1/s1

InChI Key

HPXMUMVJADUQCO-PIZKFWHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Munronia delavayi	JEOL database	Lin, B.-D., et al, Phytochem. 71, 1596 (2010)

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	2.89	ALOGPS
logP	2.65	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	203.7 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	179.07 m³·mol⁻¹	ChemAxon
Polarizability	75.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Lin, B.-D., et al. (2010). Lin, B.-D., et al, Phytochem. 71, 1596 (2010). Phytochem..

Showing NP-Card for mulavanin D (NP0039621)

MOL for NP0039621 (mulavanin D)

3D MOL for NP0039621 (mulavanin D)

3D SDF for NP0039621 (mulavanin D)

3D-SDF for NP0039621 (mulavanin D)

PDB for NP0039621 (mulavanin D)

3D PDB for NP0039621 (mulavanin D)

SMILES for NP0039621 (mulavanin D)

INCHI for NP0039621 (mulavanin D)

Structure for NP0039621 (mulavanin D)

3D Structure for NP0039621 (mulavanin D)