NP-MRD: Showing NP-Card for 4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0167219)

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Record Information

Version

2.0

Created at

2022-09-03 02:45:39 UTC

Updated at

2022-09-03 02:45:39 UTC

NP-MRD ID

NP0167219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one

Description

4-{5-[(3,6-Dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one is found in Strophanthus kombe. Based on a literature review very few articles have been published on 4-{5-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032204452D          

 60 67  0  0  0  0            999 V2000
    0.1539   -3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7507   -4.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -5.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -4.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7188   -4.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310   -4.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8749   -4.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2188   -3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7507   -3.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9629   -1.4816    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
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 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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  6 26  1  0  0  0  0
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  4 28  1  0  0  0  0
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  2 31  1  0  0  0  0
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 33 60  1  0  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0167219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)OC1OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O18/c1-19-12-26(58-38-35(51)33(49)31(47)28(60-38)17-55-37-34(50)32(48)30(46)27(15-43)59-37)20(2)56-36(19)57-22-4-9-40(18-44)24-5-8-39(3)23(21-13-29(45)54-16-21)7-11-42(39,53)25(24)6-10-41(40,52)14-22/h13,19-20,22-28,30-38,43-44,46-53H,4-12,14-18H2,1-3H3

> <INCHI_KEY>
KJUQXJAOGCEOPI-UHFFFAOYSA-N

> <FORMULA>
C42H66O18

> <MOLECULAR_WEIGHT>
858.972

> <EXACT_MASS>
858.424915285

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.40172594842511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.6224929236666648

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.909182089309043

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182628009310323

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1498528840556137

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
204.70780000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.287  -6.747   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.307 -10.457   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.300  -9.279   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.816  -9.551   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.809  -8.373   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.324  -8.644   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -11.317  -7.467   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -12.833  -7.738   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -13.826  -6.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -15.342  -6.832   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -16.335  -5.654   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -13.303  -5.112   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -14.295  -3.935   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.787  -4.841   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.263  -3.393   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.794  -6.019   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.278  -5.747   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.339 -10.999   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.855 -11.270   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.346 -12.176   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.869 -13.625   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.830 -11.905   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.838 -13.082   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.737  -6.112   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
CONECT   28    4   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   60                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   39   58                                             
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   55                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   53                                             
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   45                                                       
CONECT   51   44   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   42   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   39   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   36   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   33                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₈

Average Mass

858.9720 Da

Monoisotopic Mass

858.42492 Da

IUPAC Name

4-{5-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dihydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)OC1OC1CCC2(CO)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C42H66O18/c1-19-12-26(58-38-35(51)33(49)31(47)28(60-38)17-55-37-34(50)32(48)30(46)27(15-43)59-37)20(2)56-36(19)57-22-4-9-40(18-44)24-5-8-39(3)23(21-13-29(45)54-16-21)7-11-42(39,53)25(24)6-10-41(40,52)14-22/h13,19-20,22-28,30-38,43-44,46-53H,4-12,14-18H2,1-3H3

InChI Key

KJUQXJAOGCEOPI-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

Species Name	Source	Reference
Strophanthus kombe	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-hydroxysteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	-1.2	ALOGPS
logP	-1.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.1	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	204.71 m³·mol⁻¹	ChemAxon
Polarizability	91.4 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

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

163043693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0167219)

MOL for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D MOL for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D SDF for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D-SDF for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

PDB for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D PDB for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

SMILES for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

INCHI for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

Structure for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D Structure for NP0167219 (4-{7-[(3,6-dimethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)