NP-MRD: Showing NP-Card for Picfeltarraenin IV (NP0083173)

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Record Information

Version

2.0

Created at

2022-04-29 04:12:47 UTC

Updated at

2022-04-29 04:12:47 UTC

NP-MRD ID

NP0083173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Picfeltarraenin IV

Description

HY-N5076 belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Picfeltarraenin IV is found in Picria fel-terrae . Based on a literature review very few articles have been published on HY-N5076.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206122D          

 65 72  0  0  1  0            999 V2000
   -2.2951    0.8222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8270    0.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5467   -0.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7345   -0.7296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2027   -0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    0.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9512    1.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   -1.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -1.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3618   -2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4503   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1103   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3906   -0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.7366   -2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2345   -1.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.7663   -2.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633    0.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 14 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
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 31 32  1  6  0  0  0
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 37 46  1  1  0  0  0
 27 47  1  6  0  0  0
 26 48  1  1  0  0  0
 22 49  1  0  0  0  0
 18 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 11 52  1  1  0  0  0
  3 53  1  6  0  0  0
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 54 55  1  0  0  0  0
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 59 60  1  6  0  0  0
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 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
  2 64  1  1  0  0  0
  1 65  1  6  0  0  0
M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
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   11.5170    0.0532    0.1086 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4764    0.5456   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3483    0.9203   -2.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5367    1.5655   -1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
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 64137  1  0
M  END


  Mrv1652304292206122D          

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M  END
> <DATABASE_ID>
NP0083173

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC(=O)[C@](C)(O1)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O18/c1-19(2)25-14-28(51)47(9,65-25)39-23(49)15-44(6)27-12-10-21-22(46(27,8)29(52)16-45(39,44)7)11-13-30(43(21,4)5)62-40-36(58)37(24(50)18-59-40)63-42-38(34(56)32(54)26(17-48)61-42)64-41-35(57)33(55)31(53)20(3)60-41/h10,14,19-20,22-24,26-27,30-42,48-50,53-58H,11-13,15-18H2,1-9H3/t20-,22+,23+,24+,26+,27-,30+,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,44-,45+,46-,47-/m0/s1

> <INCHI_KEY>
AJDSYFQMQGZVPS-KCWQJKHFSA-N

> <FORMULA>
C47H72O18

> <MOLECULAR_WEIGHT>
925.075

> <EXACT_MASS>
924.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
98.72628359196642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(1R,2R,5R,10S,11S,13R,14R,15R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-(propan-2-yl)-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
0.562046829666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.364250402106173

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.893211428531966

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837906909695

> <JCHEM_POLAR_SURFACE_AREA>
280.82

> <JCHEM_REFRACTIVITY>
227.73270000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1R,2R,5R,10S,11S,13R,14R,15R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-5-isopropyl-2-methylfuran-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -4.284   1.535   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.277   0.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.754  -1.091   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.238  -1.362   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.245  -0.185   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.768   1.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.776   2.441   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.299   3.889   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.715  -2.810   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.675  -4.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.841  -4.801   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.833  -3.624   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.310  -2.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206  -1.904   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.729  -0.456   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.814  -0.572   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.555  -5.176   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.080  -4.965   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.351  -3.449   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.993  -2.723   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.783  -1.197   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      17.147  -6.076   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.642  -5.707   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.719  -7.555   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.575  -4.603   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.506   0.319   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.029   1.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.670   0.942   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.668  -5.707   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.746  -2.268   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.262  -1.997   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.786  -0.549   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.302  -0.278   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.294  -1.455   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.771  -2.903   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.255  -3.174   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.732  -4.623   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -10.764  -4.081   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -11.810  -1.184   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -9.825   1.171   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.793   0.629   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.807   2.983   0.000  0.00  0.00           O+0
CONECT    1    2    6   65                                                  
CONECT    2    1    3   64                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23   49                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   35   48                                             
CONECT   27   26   28   33   47                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   21   25   32                                             
CONECT   32   31                                                            
CONECT   33   27   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   26                                                       
CONECT   36   34                                                            
CONECT   37   33   38   41   46                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   37                                                            
CONECT   47   27                                                            
CONECT   48   26                                                            
CONECT   49   22   18   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   11                                                            
CONECT   53    3   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64    2                                                            
CONECT   65    1                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₁₈

Average Mass

925.0750 Da

Monoisotopic Mass

924.47187 Da

IUPAC Name

(2R)-2-[(1R,2R,5R,10S,11S,13R,14R,15R)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-13-hydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-(propan-2-yl)-2,3-dihydrofuran-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC(=O)[C@](C)(O1)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

InChI Identifier

InChI=1S/C47H72O18/c1-19(2)25-14-28(51)47(9,65-25)39-23(49)15-44(6)27-12-10-21-22(46(27,8)29(52)16-45(39,44)7)11-13-30(43(21,4)5)62-40-36(58)37(24(50)18-59-40)63-42-38(34(56)32(54)26(17-48)61-42)64-41-35(57)33(55)31(53)20(3)60-41/h10,14,19-20,22-24,26-27,30-42,48-50,53-58H,11-13,15-18H2,1-9H3/t20-,22+,23+,24+,26+,27-,30+,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,44-,45+,46-,47-/m0/s1

InChI Key

AJDSYFQMQGZVPS-KCWQJKHFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Picria fel-terrae	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpenoid
Cucurbitacin skeleton
Oligosaccharide
21-oxosteroid
14-alpha-methylsteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
3-furanone
Vinylogous ester
Dihydrofuran
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.92	ALOGPS
logP	0.56	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	227.73 m³·mol⁻¹	ChemAxon
Polarizability	98.73 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57620911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131636664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Picfeltarraenin IV (NP0083173)

MOL for NP0083173 (Picfeltarraenin IV)

3D MOL for NP0083173 (Picfeltarraenin IV)

3D SDF for NP0083173 (Picfeltarraenin IV)

3D-SDF for NP0083173 (Picfeltarraenin IV)

PDB for NP0083173 (Picfeltarraenin IV)

3D PDB for NP0083173 (Picfeltarraenin IV)

SMILES for NP0083173 (Picfeltarraenin IV)

INCHI for NP0083173 (Picfeltarraenin IV)

Structure for NP0083173 (Picfeltarraenin IV)

3D Structure for NP0083173 (Picfeltarraenin IV)