NP-MRD: Showing NP-Card for uvaridapoxide A (NP0036806)

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Record Information

Version

2.0

Created at

2021-06-20 19:52:59 UTC

Updated at

2021-06-30 00:08:39 UTC

NP-MRD ID

NP0036806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

uvaridapoxide A

Provided By

JEOL Database JEOL Logo

Description

uvaridapoxide A is found in Uvaria dac. uvaridapoxide A was first documented in 2012 (Awale, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121533D          

 50 53  0  0  0  0            999 V2000
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   -2.4767   -0.2493    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  Mrv1652306202121533D          

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  8  9  1  0  0  0  0
 23 24  2  0  0  0  0
  9 11  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  2  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  2  0  0  0  0
 21  5  1  0  0  0  0
 28 29  1  0  0  0  0
  9 10  2  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 18 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  6 17  2  0  0  0  0
 20 19  1  0  0  0  0
 16 11  2  0  0  0  0
  4  2  1  0  0  0  0
  2  3  2  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
 18 43  1  1  0  0  0
 20 44  1  1  0  0  0
 21 45  1  6  0  0  0
  5 34  1  1  0  0  0
 17 42  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
 16 41  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])C1=C([H])[C@@]2([H])O[C@@]2([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O7/c1-14(24)28-19-17(13-27-22(25)15-8-4-2-5-9-15)12-18-20(29-18)21(19)30-23(26)16-10-6-3-7-11-16/h2-12,18-21H,13H2,1H3/t18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
NEWYDFUMXDKRJP-MHTWAQMVSA-N

> <FORMULA>
C23H20O7

> <MOLECULAR_WEIGHT>
408.406

> <EXACT_MASS>
408.120902984

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.33567705936858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,4S,5S,6R)-4-(acetyloxy)-5-(benzoyloxy)-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.561894700333333

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.249895855233239

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
105.5107

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,4S,5S,6R)-4-(acetyloxy)-5-(benzoyloxy)-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.1969   -1.3857   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.2493    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.7212    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.4745    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.5763    1.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9943    0.0136    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.4446    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -2.1885    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -3.5126    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -4.0979    1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -4.1774   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -3.4704   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -4.1386   -2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -5.5130   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -6.2234   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -5.5585   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.8450    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    2.2845    1.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1395    2.8070    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    2.7653    0.6733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1251    1.7285    0.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4587    1.2122   -1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.8227   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.8860   -2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.2660   -3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.2496   -3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.2947   -4.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.8212   -5.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.8067   -5.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.2656   -4.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -2.2775    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.1198   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.5793   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.9722    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.6714    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7141    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.3989   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -3.5845   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -6.0313   -3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -7.2951   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -6.1218    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.4571    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.9177    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    3.6911    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.2141   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.6593   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -0.3030   -4.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -1.2394   -6.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -1.2133   -6.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.2580   -4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 12 13  2  0
 18 20  1  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
 15 16  1  0
 18 17  1  0
 25 23  1  0
  8  9  1  0
 23 24  2  0
  9 11  1  0
 20 21  1  0
 25 26  2  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 27 28  2  0
 21  5  1  0
 28 29  1  0
  9 10  2  0
 29 30  2  0
 30 25  1  0
 18 19  1  0
  5  6  1  0
  5  4  1  0
  6 17  2  0
 20 19  1  0
 16 11  2  0
  4  2  1  0
  2  3  2  0
 11 12  1  0
  2  1  1  0
 18 43  1  1
 20 44  1  1
 21 45  1  6
  5 34  1  1
 17 42  1  0
  7 35  1  0
  7 36  1  0
 16 41  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
  1 31  1  0
  1 32  1  0
  1 33  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      -3.197  -1.386  -0.087  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.477  -0.249   0.571  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.021   0.721   1.079  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.135  -0.475   0.554  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.337   0.576   1.122  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.994   0.014   1.621  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.067  -1.445   1.976  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.081  -2.188   0.755  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.846  -3.513   0.902  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.692  -4.098   1.962  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.787  -4.177  -0.428  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.948  -3.470  -1.628  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.877  -4.139  -2.852  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.644  -5.513  -2.885  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.483  -6.223  -1.696  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.554  -5.559  -0.470  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.049   0.845   1.765  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.004   2.285   1.470  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.139   2.807   0.143  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.807   2.765   0.673  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.125   1.728   0.090  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.459   1.212  -1.131  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.385   0.823  -2.110  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.603   0.886  -2.082  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.382   0.266  -3.257  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.784   0.250  -3.286  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.456  -0.295  -4.383  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.735  -0.821  -5.455  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.341  -0.807  -5.434  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.335  -0.266  -4.338  0.00  0.00           C+0
HETATM   31  H   UNK     0      -3.128  -2.277   0.541  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.250  -1.120  -0.218  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.769  -1.579  -1.074  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.839   0.972   2.017  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.984  -1.671   2.533  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.206  -1.714   2.599  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.130  -2.399  -1.625  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.002  -3.584  -3.779  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.589  -6.031  -3.839  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.302  -7.295  -1.722  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.426  -6.122   0.452  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.002   0.457   2.116  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.354   2.918   2.278  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.325   3.691   0.952  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.081   2.214  -0.140  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.366   0.659  -2.463  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.543  -0.303  -4.403  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.261  -1.239  -6.310  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.221  -1.213  -6.271  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.423  -0.258  -4.331  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   21    6    4   34                                             
CONECT    6    7    5   17                                                  
CONECT    7    6    8   35   36                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   16   12                                                  
CONECT   12   13   11   37                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   11   41                                                  
CONECT   17   18    6   42                                                  
CONECT   18   20   17   19   43                                             
CONECT   19   18   20                                                       
CONECT   20   18   21   19   44                                             
CONECT   21   20   22    5   45                                             
CONECT   22   21   23                                                       
CONECT   23   25   24   22                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30   49                                                  
CONECT   30   29   25   50                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

RDKit          3D

50 53  0  0  0  0  0  0  0  0999 V2000
   -3.1969   -1.3857   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767   -0.2493    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.7212    1.0789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347   -0.4745    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.5763    1.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9943    0.0136    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672   -1.4446    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807   -2.1885    0.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -3.5126    0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -4.0979    1.9620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874   -4.1774   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -3.4704   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -4.1386   -2.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -5.5130   -2.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -6.2234   -1.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -5.5585   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.8450    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    2.2845    1.4695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1395    2.8070    0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    2.7653    0.6733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1251    1.7285    0.0902 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4587    1.2122   -1.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.8227   -2.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    0.8860   -2.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.2660   -3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.2496   -3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562   -0.2947   -4.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -0.8212   -5.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412   -0.8067   -5.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -0.2656   -4.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -2.2775    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2496   -1.1198   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.5793   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.9722    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.6714    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -1.7141    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -2.3989   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -3.5845   -3.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -6.0313   -3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -7.2951   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -6.1218    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022    0.4571    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3542    2.9177    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    3.6911    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807    2.2141   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.6593   -2.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435   -0.3030   -4.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615   -1.2394   -6.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -1.2133   -6.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.2580   -4.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
 12 13  2  0
 18 20  1  0
 13 14  1  0
  7  8  1  0
 14 15  2  0
 15 16  1  0
 18 17  1  0
 25 23  1  0
  8  9  1  0
 23 24  2  0
  9 11  1  0
 20 21  1  0
 25 26  2  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 27 28  2  0
 21  5  1  0
 28 29  1  0
  9 10  2  0
 29 30  2  0
 30 25  1  0
 18 19  1  0
  5  6  1  0
  5  4  1  0
  6 17  2  0
 20 19  1  0
 16 11  2  0
  4  2  1  0
  2  3  2  0
 11 12  1  0
  2  1  1  0
 18 43  1  1
 20 44  1  1
 21 45  1  6
  5 34  1  1
 17 42  1  0
  7 35  1  0
  7 36  1  0
 16 41  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₂₀O₇

Average Mass

408.4060 Da

Monoisotopic Mass

408.12090 Da

IUPAC Name

[(1R,4S,5S,6R)-4-(acetyloxy)-5-(benzoyloxy)-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate

Traditional Name

[(1R,4S,5S,6R)-4-(acetyloxy)-5-(benzoyloxy)-7-oxabicyclo[4.1.0]hept-2-en-3-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC([H])([H])C1=C([H])[C@@]2([H])O[C@@]2([H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C23H20O7/c1-14(24)28-19-17(13-27-22(25)15-8-4-2-5-9-15)12-18-20(29-18)21(19)30-23(26)16-10-6-3-7-11-16/h2-12,18-21H,13H2,1H3/t18-,19+,20-,21+/m1/s1

InChI Key

NEWYDFUMXDKRJP-MHTWAQMVSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Uvaria dac	JEOL database	Awale, S., et al, J. Nat. Prod. 75, 1177 (2012)

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	3.4	ALOGPS
logP	3.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.51 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Awale, S., et al. (2012). Awale, S., et al, J. Nat. Prod. 75, 1177 (2012). J. Nat. Prod..

Showing NP-Card for uvaridapoxide A (NP0036806)

MOL for NP0036806 (uvaridapoxide A)

3D MOL for NP0036806 (uvaridapoxide A)

3D SDF for NP0036806 (uvaridapoxide A)

3D-SDF for NP0036806 (uvaridapoxide A)

PDB for NP0036806 (uvaridapoxide A)

3D PDB for NP0036806 (uvaridapoxide A)

SMILES for NP0036806 (uvaridapoxide A)

INCHI for NP0036806 (uvaridapoxide A)

Structure for NP0036806 (uvaridapoxide A)

3D Structure for NP0036806 (uvaridapoxide A)