NP-MRD: Showing NP-Card for 6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one (NP0303445)

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Record Information

Version

2.0

Created at

2022-09-10 17:48:04 UTC

Updated at

2022-09-10 17:48:04 UTC

NP-MRD ID

NP0303445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one

Description

6-(1-{6-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl}ethyl)-3-methyl-5,6-dihydro-2H-pyran-2-one belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. 6-(1-{6-[(4,5-Dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl}ethyl)-3-methyl-5,6-dihydro-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503062D          

 65 73  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    1.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9120    0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0044   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0968   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -2.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3135   -3.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4407   -1.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559    0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8832    2.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
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 29 30  1  0  0  0  0
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 11 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 49 58  1  0  0  0  0
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 46 60  1  0  0  0  0
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 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 44 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

139147  0  0  0  0  0  0  0  0999 V2000
   12.6343    0.8068    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    0.8244    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4461    0.0097   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -0.0354   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100    0.8945    0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3416    1.8419   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3653    2.6129   -1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    1.2708   -1.5391 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7127    2.4529   -2.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201503062D          

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M  END
> <DATABASE_ID>
NP0303445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OCC(O)C(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C4(C)C)C1CC=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O18/c1-20-7-8-24(61-39(20)58)21(2)30-22(49)15-45(6)28-10-9-27-43(3,4)29(11-12-46(27)19-47(28,46)14-13-44(30,45)5)64-42-38(31(51)23(50)17-59-42)65-41-37(57)35(55)33(53)26(63-41)18-60-40-36(56)34(54)32(52)25(16-48)62-40/h7,21-38,40-42,48-57H,8-19H2,1-6H3

> <INCHI_KEY>
BSBVDCLGNDFFHE-UHFFFAOYSA-N

> <FORMULA>
C47H74O18

> <MOLECULAR_WEIGHT>
927.091

> <EXACT_MASS>
926.487515543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.6661868535383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.33745784733333645

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336045519106218

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.861379147836654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877458836398

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
224.72060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.427   2.056   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.321   3.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.105  -0.088   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.934  -1.807   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.457  -3.256   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.927  -0.630   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.443  -0.901   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.404   0.818   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.396   1.996   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.912   1.725   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.436   0.276   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.952   0.005   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.475  -1.443   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.991  -1.714   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.514  -3.163   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.521  -4.340   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.045  -5.788   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.052  -6.966   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.575  -8.414   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.560  -6.059   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -11.084  -7.508   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.553  -4.882   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -13.069  -5.153   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -11.030  -3.434   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.023  -2.256   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.944   1.183   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.460   0.911   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -7.421   2.631   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.414   3.808   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.905   2.902   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.382   4.350   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3                                                       
CONECT   11    2   12   32                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   32                                             
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27   29                                                       
CONECT   29   28   17   27   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   11   15   33                                             
CONECT   33   32                                                            
CONECT   34   24   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   64                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   60                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   58                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   49   59                                                  
CONECT   59   58                                                            
CONECT   60   46   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   44   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₄O₁₈

Average Mass

927.0910 Da

Monoisotopic Mass

926.48752 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)CCC(OC1OCC(O)C(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C4(C)C)C1CC=C(C)C(=O)O1

InChI Identifier

InChI=1S/C47H74O18/c1-20-7-8-24(61-39(20)58)21(2)30-22(49)15-45(6)28-10-9-27-43(3,4)29(11-12-46(27)19-47(28,46)14-13-44(30,45)5)64-42-38(31(51)23(50)17-59-42)65-41-37(57)35(55)33(53)26(63-41)18-60-40-36(56)34(54)32(52)25(16-48)62-40/h7,21-38,40-42,48-57H,8-19H2,1-6H3

InChI Key

BSBVDCLGNDFFHE-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Substituents

Withanolide-glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Oligosaccharide
16-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Pyran
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	-0.21	ALOGPS
logP	0.34	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.86	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	224.72 m³·mol⁻¹	ChemAxon
Polarizability	99.67 Å³	ChemAxon
Number of Rings	9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85385101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one (NP0303445)

MOL for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

3D MOL for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

3D SDF for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

3D-SDF for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

PDB for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

3D PDB for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

SMILES for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

INCHI for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

Structure for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)

3D Structure for NP0303445 (6-(1-{6-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl}ethyl)-3-methyl-5,6-dihydropyran-2-one)