NP-MRD: Showing NP-Card for Arvenin III (NP0070903)

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Record Information

Version

2.0

Created at

2022-04-28 16:19:04 UTC

Updated at

2022-04-28 16:19:04 UTC

NP-MRD ID

NP0070903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arvenin III

Description

Arvenin iii 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 III is considered to be a sterol. Arvenin III is found in Begonia heracleifolia, Bryonia cretica, Cucumis melo , Helicteres angustifolia , Luffa operculata and Picrorhiza kurrooa. Based on a literature review very few articles have been published on Arvenin iii.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218192D          

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M  END

     RDKit          3D

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 23 76  1  0
 24 77  1  6
 26 78  1  6
 28 79  1  6
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  1
 32 84  1  0
 33 85  1  6
 34 86  1  0
 35 87  1  1
 36 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 46 98  1  0
 46 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
M  END


  Mrv1652304282218192D          

 48 52  0  0  1  0            999 V2000
    6.1708   -0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4083   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    0.3629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  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
 20 30  1  6  0  0  0
 18 31  1  6  0  0  0
 16 32  1  6  0  0  0
 15 33  1  1  0  0  0
  9 34  1  1  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  1 37  1  1  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 41 46  1  1  0  0  0
 40 47  1  6  0  0  0
 39 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0070903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=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

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
GOWXUGYRPHOTEQ-QYNXQQORSA-N

> <FORMULA>
C36H54O12

> <MOLECULAR_WEIGHT>
678.816

> <EXACT_MASS>
678.361527179

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
72.5748038270631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-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-ene-5,17-dione

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.9211239433333314

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.822372729405568

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.13562643971741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198825595894

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
174.30510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-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-ene-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.762  -0.535   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.033  -2.696   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.613  -4.122   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.493  -2.485   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.073  -1.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.599  -0.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.124  -0.637   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.809  -2.374   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.388   0.677   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.194  -2.425   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.191   3.252   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.831   3.743   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.590   1.854   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.106   2.125   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.497  -3.939   0.000  0.00  0.00           O+0
CONECT    1    2   11   37                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   35   36                                             
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   12   34                                             
CONECT   10    9    5   11                                                  
CONECT   11   10    1                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19   33                                             
CONECT   16   15    8   17   32                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   20                                                            
CONECT   31   18                                                            
CONECT   32   16                                                            
CONECT   33   15                                                            
CONECT   34    9                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    1   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   48                                                  
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   40                                                            
CONECT   48   39                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₁₂

Average Mass

678.8160 Da

Monoisotopic Mass

678.36153 Da

IUPAC Name

(1R,2R,4S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-13-hydroxy-1,6,6,11,15-pentamethyl-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-ene-5,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=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

InChI Identifier

InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-12,18-22,25-28,30,37-38,41-43,45-46H,10,13-16H2,1-8H3/b12-11+/t18-,19-,20+,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1

InChI Key

GOWXUGYRPHOTEQ-QYNXQQORSA-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
Begonia heracleifolia	LOTUS Database	35616633
Bryonia cretica	LOTUS Database	35616633
Cucumis melo	Plant	KNApSAcK
Helicteres angustifolia	Plant	KNApSAcK
Luffa operculata	Plant	KNApSAcK
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
25-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
3-oxo-delta-5-steroid
Oxosteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
11-oxosteroid
3-oxosteroid
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Acyloin
Monosaccharide
Acryloyl-group
Tertiary alcohol
Alpha,beta-unsaturated ketone
Alpha-hydroxy ketone
Enone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Primary alcohol
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	1.86	ALOGPS
logP	0.92	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	211.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	174.31 m³·mol⁻¹	ChemAxon
Polarizability	72.57 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

C00029743

Chemspider ID

10191803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21579640

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Arvenin III (NP0070903)

MOL for NP0070903 (Arvenin III)

3D MOL for NP0070903 (Arvenin III)

3D SDF for NP0070903 (Arvenin III)

3D-SDF for NP0070903 (Arvenin III)

PDB for NP0070903 (Arvenin III)

3D PDB for NP0070903 (Arvenin III)

SMILES for NP0070903 (Arvenin III)

INCHI for NP0070903 (Arvenin III)

Structure for NP0070903 (Arvenin III)

3D Structure for NP0070903 (Arvenin III)