NP-MRD: Showing NP-Card for Uttronin A (NP0045519)

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Record Information

Version

2.0

Created at

2022-03-17 19:21:20 UTC

Updated at

2022-03-17 19:21:20 UTC

NP-MRD ID

NP0045519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Uttronin A

Description

Uttronin A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Uttronin A is found in Anemarrhena asphodeloides, Chlorophytum borivilianum, Dichelostemma multiflorum, Diuranthera major, Solanum dulcamara, Solanum nigrum L. and Tribulus terrestris . Uttronin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241217512D          

 72 81  0  0  0  0            999 V2000
    2.5936    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8444   -1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647   -1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -1.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0082   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 66 70  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END


  Mrv0541 02241217512D          

 72 81  0  0  0  0            999 V2000
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 43 44  1  0  0  0  0
 43 62  1  0  0  0  0
 44 51  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 61  1  0  0  0  0
 47 48  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 57  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 68  1  0  0  0  0
 65 66  1  0  0  0  0
 65 72  1  0  0  0  0
 66 67  1  0  0  0  0
 66 70  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3

> <INCHI_KEY>
BJNQXJIQCPPOHN-UHFFFAOYSA-N

> <FORMULA>
C50H82O22

> <MOLECULAR_WEIGHT>
1035.1729

> <EXACT_MASS>
1034.529774308

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
110.83958295517846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-1.120122705333331

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193989303247063

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7554512571713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
335.06000000000006

> <JCHEM_REFRACTIVITY>
243.10660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.841   0.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.816  -1.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.497  -0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.149  -1.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.124  -2.891   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.443  -3.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787  -2.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.109  -3.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.456  -2.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.482  -1.446   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.830  -0.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.285  -1.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.209   0.029   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.328   1.292   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.252   2.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.806   3.997   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160  -0.653   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.189   0.887   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.536   1.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.858   0.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.043   2.370   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.684   0.481   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.713   2.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.103   1.372   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.369   2.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.233   3.787   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.495   4.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.837   4.441   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.576   3.553   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.776  -3.638   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.545  -2.845   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.893  -3.591   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.918  -5.129   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.517  -1.305   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.836  -0.512   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.811   1.028   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.132   1.821   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.557  -3.543   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.212  -2.799   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.184  -1.259   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.505  -0.466   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.853  -1.213   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.172  -0.420   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.144   1.120   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.878  -2.750   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.226  -3.499   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.254  -5.039   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.599  -5.786   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.090   4.200   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.437   3.453   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.463   1.913   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.813   1.166   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.132   1.959   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.476   1.215   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -13.796   2.008   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.730   5.786   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.756   4.246   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.103   3.499   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.423   4.292   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.892  -3.453   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.545  -2.706   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.516  -1.164   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.233  -0.132   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -12.128  -0.787   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.423  -2.296   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -13.875  -2.799   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.170  -4.310   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -13.293   0.224   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -14.745  -0.276   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -15.038  -1.790   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -16.495  -2.290   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -11.260  -3.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15                                                            
CONECT   17    2   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   11   14   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   23                                                       
CONECT   23   15   22   24   29                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   23   28                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   32   38   40                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44   62                                                  
CONECT   44   43   51                                                       
CONECT   45   42   46                                                       
CONECT   46   45   47   61                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51   57                                                  
CONECT   51   44   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   50   56   58                                                  
CONECT   58   53   57   59                                                  
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   46   60   62                                                  
CONECT   62   43   61   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   68                                                  
CONECT   65   64   66   72                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66                                                            
CONECT   68   64   69                                                       
CONECT   69   68   70                                                       
CONECT   70   66   69   71                                                  
CONECT   71   70                                                            
CONECT   72   65                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₂O₂₂

Average Mass

1035.1729 Da

Monoisotopic Mass

1034.52977 Da

IUPAC Name

2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]oxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

39941-51-0

SMILES

CC1C2C(CC3C4CCC5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3

InChI Key

BJNQXJIQCPPOHN-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, 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
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anemarrhena asphodeloides	LOTUS Database	35616633
Chlorophytum borivilianum	LOTUS Database	35616633
Dichelostemma multiflorum	LOTUS Database	35616633
Diuranthera major	LOTUS Database	35616633
Solanum dulcamara	LOTUS Database	35616633
Solanum nigrum	Plant	KNApSAcK
Tribulus terrestris	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	-0.32	ALOGPS
logP	-1.1	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	335.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	243.11 m³·mol⁻¹	ChemAxon
Polarizability	110.84 Å³	ChemAxon
Number of Rings	10	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

FDB001353

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

496773

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Uttronin A (NP0045519)

MOL for NP0045519 (Uttronin A)

3D MOL for NP0045519 (Uttronin A)

3D SDF for NP0045519 (Uttronin A)

3D-SDF for NP0045519 (Uttronin A)

PDB for NP0045519 (Uttronin A)

3D PDB for NP0045519 (Uttronin A)

SMILES for NP0045519 (Uttronin A)

INCHI for NP0045519 (Uttronin A)

Structure for NP0045519 (Uttronin A)

3D Structure for NP0045519 (Uttronin A)