NP-MRD: Showing NP-Card for (-)-Abutiloside J (NP0072690)

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Record Information

Version

2.0

Created at

2022-04-28 18:00:02 UTC

Updated at

2022-04-28 18:00:02 UTC

NP-MRD ID

NP0072690

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Abutiloside J

Description

N-[(2R,6S)-6-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methyl-5-oxoheptyl]butanimidic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (-)-Abutiloside J is found in Solanum abutiloides. Based on a literature review very few articles have been published on N-[(2R,6S)-6-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methyl-5-oxoheptyl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220002D          

 66 72  0  0  1  0            999 V2000
   -4.8254    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3774    2.2490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7635    2.5920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0184    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6896    5.9276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6277    6.8837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.3306    5.4860    0.0000 O   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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  7 14  1  6  0  0  0
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 65 66  1  0  0  0  0
M  END

     RDKit          3D

147153  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220002D          

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M  END
> <DATABASE_ID>
NP0072690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H81NO17/c1-7-8-34(54)49-19-22(2)9-12-30(51)23(3)35-31(52)18-29-27-11-10-25-17-26(13-15-47(25,5)28(27)14-16-48(29,35)6)63-45-41(60)39(58)42(33(20-50)64-45)65-46-43(38(57)36(55)24(4)62-46)66-44-40(59)37(56)32(53)21-61-44/h22-29,31-33,35-46,50,52-53,55-60H,7-21H2,1-6H3,(H,49,54)/t22-,23-,24+,25+,26+,27-,28+,29+,31-,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+/m1/s1

> <INCHI_KEY>
ZHQCXRFCPPZKIJ-JUGRZKLKSA-N

> <FORMULA>
C48H81NO17

> <MOLECULAR_WEIGHT>
944.166

> <EXACT_MASS>
943.550450152

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
104.56673520559022

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,6S)-6-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-5-oxoheptyl]butanamide

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
1.1495355750000045

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.382531950937242

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.893422910948393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780584497405

> <JCHEM_POLAR_SURFACE_AREA>
283.61999999999995

> <JCHEM_REFRACTIVITY>
233.94090000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,6S)-6-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-5-oxoheptyl]butanamide

> <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      -9.007   3.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.038   4.198   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.562   5.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.056   5.983   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.025   4.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.501   3.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.519   5.159   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.043   6.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.073   7.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.580   7.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.537   6.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.506   5.799   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.982   4.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.488   4.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.099   6.425   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.260   7.957   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.767   8.277   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.116   8.987   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.234   5.655   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.568   7.965   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.902   5.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.235   6.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.569   5.655   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.569   4.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.903   6.425   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.236   5.655   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.570   6.425   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.570   7.965   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.904   5.655   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.238   6.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.571   5.655   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.234   4.115   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.362   4.769   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.995   3.694   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.544   3.878   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -12.575   5.022   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.081   4.702   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -15.112   5.847   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.636   7.311   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.129   7.631   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.099   6.487   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.592   6.807   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -12.653   9.096   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -15.666   8.456   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -15.190   9.920   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.221  11.065   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.745  12.529   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.238  12.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.208  11.705   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.684  10.241   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -11.702  12.025   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -13.763  14.314   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -16.775  13.674   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -17.727  10.745   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -18.757  11.889   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -18.282  13.354   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -19.312  14.498   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.818  14.178   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -21.294  12.713   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -20.264  11.569   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -20.740  10.104   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -22.801  12.393   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -21.849  15.322   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -16.618   5.526   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -17.648   6.671   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   35                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   34                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16                                                            
CONECT   19   15   20   33                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   19                                                            
CONECT   34   12                                                            
CONECT   35    5                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   65                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   39   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
N-[(2R,6S)-6-[(1S,2S,5S,7S,10R,11S,13R,14R,15S)-5-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methyl-5-oxoheptyl]butanimidate	Generator

Chemical Formula

C₄₈H₈₁NO₁₇

Average Mass

944.1660 Da

Monoisotopic Mass

943.55045 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCC(=O)NC[C@H](C)CCC(=O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C48H81NO17/c1-7-8-34(54)49-19-22(2)9-12-30(51)23(3)35-31(52)18-29-27-11-10-25-17-26(13-15-47(25,5)28(27)14-16-48(29,35)6)63-45-41(60)39(58)42(33(20-50)64-45)65-46-43(38(57)36(55)24(4)62-46)66-44-40(59)37(56)32(53)21-61-44/h22-29,31-33,35-46,50,52-53,55-60H,7-21H2,1-6H3,(H,49,54)/t22-,23-,24+,25+,26+,27-,28+,29+,31-,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+/m1/s1

InChI Key

ZHQCXRFCPPZKIJ-JUGRZKLKSA-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
Solanum abutiloides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-oxosteroid
Bile acid, alcohol, or derivatives
21-oxosteroid
Diterpenoid
16-hydroxysteroid
16-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.72	ALOGPS
logP	1.15	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	283.62 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	233.94 m³·mol⁻¹	ChemAxon
Polarizability	104.57 Å³	ChemAxon
Number of Rings	7	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

163046077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Abutiloside J (NP0072690)

MOL for NP0072690 ((-)-Abutiloside J)

3D MOL for NP0072690 ((-)-Abutiloside J)

3D SDF for NP0072690 ((-)-Abutiloside J)

3D-SDF for NP0072690 ((-)-Abutiloside J)

PDB for NP0072690 ((-)-Abutiloside J)

3D PDB for NP0072690 ((-)-Abutiloside J)

SMILES for NP0072690 ((-)-Abutiloside J)

INCHI for NP0072690 ((-)-Abutiloside J)

Structure for NP0072690 ((-)-Abutiloside J)

3D Structure for NP0072690 ((-)-Abutiloside J)