NP-MRD: Showing NP-Card for arvenin II (NP0085742)

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Record Information

Version

2.0

Created at

2022-04-29 06:13:13 UTC

Updated at

2022-04-29 06:13:13 UTC

NP-MRD ID

NP0085742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arvenin II

Description

Arvenin ii 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. Thus, arvenin II is considered to be a sterol. arvenin II is found in Anagallis arvensis , Cucumis melo and Picrorhiza kurrooa. Based on a literature review very few articles have been published on Arvenin ii.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652304292208132D          

 54 58  0  0  1  0            999 V2000
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    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 23 33  2  0  0  0  0
 14 34  1  1  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 13 40  1  6  0  0  0
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 10 43  1  0  0  0  0
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  3 47  1  0  0  0  0
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  2 53  1  0  0  0  0
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M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
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 44101  1  0
 46102  1  0
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  7 59  1  0
  7 60  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END

  Mrv1652304292208132D          

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    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1973   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9017   -2.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0972   -4.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6284    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.2942   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  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
    3.6700   -0.9702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   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
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -1.1653    0.0000 O   0  0  0  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 C   0  0  0  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
   -0.6421   -1.6508    0.0000 C   0  0  1  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
   -0.3618   -2.4267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8936   -3.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  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
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 23 33  2  0  0  0  0
 14 34  1  1  0  0  0
 14 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 13 40  1  6  0  0  0
 13 41  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085742

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
KSENPDOZJGRJHR-GPWVBDSWSA-N

> <FORMULA>
C38H58O13

> <MOLECULAR_WEIGHT>
722.869

> <EXACT_MASS>
722.387741928

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86031183239422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxoheptan-2-yl acetate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.208518403999998

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.826942162246752

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.136947185994583

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883585051603964

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999994

> <JCHEM_REFRACTIVITY>
182.51730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxoheptan-2-yl acetate

> <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  O   UNK     0       1.364  -6.249   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.841  -4.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.833  -3.624   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.349  -3.895   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.480   0.682   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.342   1.354   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.814  -0.572   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      14.450  -2.284   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.099  -2.845   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.667  -4.735   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.828  -5.006   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.354  -4.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.299  -6.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.824  -5.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.614  -4.275   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.035  -7.326   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.350  -5.590   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      21.295  -6.806   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.821  -6.595   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.715  -8.232   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.248  -6.432   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.506   0.319   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       9.883  -2.353   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.310  -2.175   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.206  -1.904   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.729  -0.456   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.245  -0.185   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.199  -3.081   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.715  -2.810   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.675  -4.530   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.668  -5.707   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   46                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   34   35                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   23                                                            
CONECT   34   14                                                            
CONECT   35   14   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38                                                            
CONECT   40   13                                                            
CONECT   41   13   38   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   10   44   45                                             
CONECT   44   43                                                            
CONECT   45   43    5                                                       
CONECT   46    6                                                            
CONECT   47    3   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₃

Average Mass

722.8690 Da

Monoisotopic Mass

722.38774 Da

IUPAC Name

(6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxoheptan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

InChI Key

KSENPDOZJGRJHR-GPWVBDSWSA-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
Anagallis arvensis	Plant	KNApSAcK
Cucumis melo	LOTUS Database	35616633
Picrorhiza kurrooa	LOTUS Database	35616633

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
Cucurbitacin skeleton
Triterpenoid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
Steroid ester
Hydroxysteroid
3-oxo-delta-5-steroid
11-oxosteroid
14-alpha-methylsteroid
Oxosteroid
3-oxosteroid
16-alpha-hydroxysteroid
16-hydroxysteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Acyloin
Monosaccharide
Cyclic alcohol
Alpha-hydroxy ketone
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	2.26	ALOGPS
logP	1.21	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	182.52 m³·mol⁻¹	ChemAxon
Polarizability	77.86 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055721

Chemspider ID

60600000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101306925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for arvenin II (NP0085742)

MOL for NP0085742 (arvenin II)

3D MOL for NP0085742 (arvenin II)

3D SDF for NP0085742 (arvenin II)

3D-SDF for NP0085742 (arvenin II)

PDB for NP0085742 (arvenin II)

3D PDB for NP0085742 (arvenin II)

SMILES for NP0085742 (arvenin II)

INCHI for NP0085742 (arvenin II)

Structure for NP0085742 (arvenin II)

3D Structure for NP0085742 (arvenin II)