NP-MRD: Showing NP-Card for (-)-Penicilloside B (NP0075649)

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Record Information

Version

2.0

Created at

2022-04-28 20:54:28 UTC

Updated at

2022-04-28 20:54:28 UTC

NP-MRD ID

NP0075649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Penicilloside B

Description

(1S)-1-[(1R,2S,5S,7S,10S,11S,12R,14S,15R)-10,11,12-trihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl benzoate 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. (-)-Penicilloside B is found in Caralluma penicillata. Based on a literature review very few articles have been published on (1S)-1-[(1R,2S,5S,7S,10S,11S,12R,14S,15R)-10,11,12-trihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222542D          

 67 74  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  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  0  0  0  0
  9 10  1  0  0  0  0
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  8 11  1  0  0  0  0
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  7 14  1  6  0  0  0
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 16 17  1  0  0  0  0
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M  END

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282222542D          

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M  END
> <DATABASE_ID>
NP0075649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@H](C[C@@H](O)[C@]43O)[C@H](C)OC(=O)C3=CC=CC=C3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O20/c1-21(62-40(57)23-9-7-6-8-10-23)26-18-30(49)47(59)45(26,4)15-13-29-44(3)14-12-25(17-24(44)11-16-46(29,47)58)64-43-37(56)39(60-5)38(22(2)63-43)67-42-36(55)34(53)32(51)28(66-42)20-61-41-35(54)33(52)31(50)27(19-48)65-41/h6-10,21-22,24-39,41-43,48-56,58-59H,11-20H2,1-5H3/t21-,22+,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,41+,42-,43-,44-,45+,46-,47+/m0/s1

> <INCHI_KEY>
GEVIFNSAVMRQND-ZNCAWQDUSA-N

> <FORMULA>
C47H72O20

> <MOLECULAR_WEIGHT>
957.073

> <EXACT_MASS>
956.461694718

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
101.54557248811989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1R,2S,5S,7S,10S,11S,12R,14S,15R)-10,11,12-trihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl benzoate

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.5073754326666701

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.121012632206336

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707070602579881

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
228.39090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1R,2S,5S,7S,10S,11S,12R,14S,15R)-10,11,12-trihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl benzoate

> <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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.138   4.882   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.503   7.525   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.714   4.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.660   5.466   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.331   0.781   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.508   2.665   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.416   8.458   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.408   9.636   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.885  11.084   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.369  11.355   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.376  10.178   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.860  10.449   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.868   9.272   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.352   9.543   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.359   8.365   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.843   8.636   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.320  10.085   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.313  11.262   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.828  10.991   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.789  12.710   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       3.273  12.982   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.804  10.356   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.850   7.459   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.882   6.917   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.846  12.804   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.878  12.261   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.924   9.365   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   33                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   32                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17   31                                             
CONECT   12   11   13   15   30                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32    8                                                            
CONECT   33    5                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   67                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39   43                                                       
CONECT   43   42                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   66                                                  
CONECT   47   46   48   65                                                  
CONECT   48   47   49   64                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   63                                                  
CONECT   55   54   56   62                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57   53                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
CONECT   61   56                                                            
CONECT   62   55                                                            
CONECT   63   54                                                            
CONECT   64   48                                                            
CONECT   65   47                                                            
CONECT   66   46                                                            
CONECT   67   37                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
(1S)-1-[(1R,2S,5S,7S,10S,11S,12R,14S,15R)-10,11,12-Trihydroxy-5-{[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl benzoic acid	Generator

Chemical Formula

C₄₇H₇₂O₂₀

Average Mass

957.0730 Da

Monoisotopic Mass

956.46169 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(O)[C@@H]3CC[C@]3(C)[C@H](C[C@@H](O)[C@]43O)[C@H](C)OC(=O)C3=CC=CC=C3)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H72O20/c1-21(62-40(57)23-9-7-6-8-10-23)26-18-30(49)47(59)45(26,4)15-13-29-44(3)14-12-25(17-24(44)11-16-46(29,47)58)64-43-37(56)39(60-5)38(22(2)63-43)67-42-36(55)34(53)32(51)28(66-42)20-61-41-35(54)33(52)31(50)27(19-48)65-41/h6-10,21-22,24-39,41-43,48-56,58-59H,11-20H2,1-5H3/t21-,22+,24-,25-,26+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,41+,42-,43-,44-,45+,46-,47+/m0/s1

InChI Key

GEVIFNSAVMRQND-ZNCAWQDUSA-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
Caralluma penicillata	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

Steroidal glycoside
Oligosaccharide
Pregnane-skeleton
Hydroxysteroid
15-hydroxysteroid
14-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.25	ALOGPS
logP	-0.51	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	228.39 m³·mol⁻¹	ChemAxon
Polarizability	101.55 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

163104105

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Penicilloside B (NP0075649)

MOL for NP0075649 ((-)-Penicilloside B)

3D MOL for NP0075649 ((-)-Penicilloside B)

3D SDF for NP0075649 ((-)-Penicilloside B)

3D-SDF for NP0075649 ((-)-Penicilloside B)

PDB for NP0075649 ((-)-Penicilloside B)

3D PDB for NP0075649 ((-)-Penicilloside B)

SMILES for NP0075649 ((-)-Penicilloside B)

INCHI for NP0075649 ((-)-Penicilloside B)

Structure for NP0075649 ((-)-Penicilloside B)

3D Structure for NP0075649 ((-)-Penicilloside B)