NP-MRD: Showing NP-Card for semduramicin (NP0330774)

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Record Information

Version

2.0

Created at

2022-09-12 16:27:31 UTC

Updated at

2022-09-12 16:27:31 UTC

NP-MRD ID

NP0330774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

semduramicin

Description

Semduramicin belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Semduramicin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572001271616192D          

 79 85  0  0  1  0            999 V2000
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   -6.2973   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

137143  0  0  0  0  0  0  0  0999 V2000
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M  END


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 27 67  1  6  0  0  0
 28 68  1  6  0  0  0
 29 69  1  1  0  0  0
 30 70  1  6  0  0  0
 31 71  1  1  0  0  0
 32 72  1  6  0  0  0
 34 73  1  6  0  0  0
 35 74  1  6  0  0  0
 36 75  1  1  0  0  0
 37 76  1  1  0  0  0
 38 77  1  6  0  0  0
 39 78  1  1  0  0  0
 40 79  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0330774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)([C@@]1([H])O[C@@]2(CC[C@](C)(O2)[C@@]2([H])CC[C@](C)(O2)[C@]2([H])O[C@]([H])(C[C@]2([H])O[C@@]2([H])CC[C@]([H])(OC)[C@@]([H])(C)O2)[C@@]2([H])O[C@](C)(O)[C@]([H])(C)C[C@]2([H])C)C[C@]([H])(O)[C@@]1([H])C)[C@]1([H])O[C@](O)(CC(O)=O)[C@@]([H])(C)[C@]([H])(O)[C@@]1([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1

> <INCHI_KEY>
WINSLRIENGBHSH-ASZYJFLUSA-N

> <FORMULA>
C45H76O16

> <MOLECULAR_WEIGHT>
873.087

> <EXACT_MASS>
872.513336367

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
94.88398303325103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
4.19590721033333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.598668741842028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9537243410173697

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289581892283323

> <JCHEM_POLAR_SURFACE_AREA>
210.51999999999992

> <JCHEM_REFRACTIVITY>
216.98540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-JAN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JAN-16         0                                  
HETATM    1  C   UNK     0      -6.681  -2.598   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.755  -4.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.680   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.153   3.581   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.445   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.560  -2.361   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.415   5.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.450   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.484   6.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.891   6.297   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.302   0.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.808   0.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.218  -3.422   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.953   1.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.032   0.587   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.188  -2.278   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.725  -3.102   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.399   4.486   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.238   6.018   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.633   0.331   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.620   2.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.212  -0.403   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.052   4.765   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.664  -0.813   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.475   1.577   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.969   1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.200  -1.638   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.659   0.124   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       9.945  -1.919   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -12.149  -0.424   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.747   1.577   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.831   6.644   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.990   6.105   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.806   3.860   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.459   4.139   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.102   0.170   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.562   2.523   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -10.170  -0.493   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       7.760   2.104   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   62  H   UNK     0      -7.157  -1.134   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -12.231  -2.782   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.220  -0.564   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.910   3.437   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.840   4.771   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.560   2.955   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.910  -1.897   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.992   5.113   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.121   0.730   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.182   3.159   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.980   2.817   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.298   5.670   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.530   6.105   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.694  -1.958   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.220   2.104   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.220   4.771   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.530   3.437   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.506   0.380   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   52                                                            
CONECT   11   53                                                            
CONECT   12   13   29                                                       
CONECT   13   12   34                                                       
CONECT   14   15   32                                                       
CONECT   15   14   42                                                       
CONECT   16   17   41                                                       
CONECT   17   16   44                                                       
CONECT   18   22   23                                                       
CONECT   19   30   31                                                       
CONECT   20   28   44                                                       
CONECT   21   33   45                                                       
CONECT   22    1   18   36   62                                             
CONECT   23    2   18   43   63                                             
CONECT   24    3   28   37   64                                             
CONECT   25    4   37   38   65                                             
CONECT   26    5   35   45   66                                             
CONECT   27    6   29   54   67                                             
CONECT   28   20   24   46   68                                             
CONECT   29   12   27   52   69                                             
CONECT   30   19   36   56   70                                             
CONECT   31   19   40   55   71                                             
CONECT   32   14   41   57   72                                             
CONECT   33   21   47   48                                                  
CONECT   34   13   54   55   73                                             
CONECT   35   26   39   49   74                                             
CONECT   36   22   30   58   75                                             
CONECT   37   24   25   59   76                                             
CONECT   38   25   39   60   77                                             
CONECT   39   35   38   53   78                                             
CONECT   40   31   42   56   79                                             
CONECT   41    7   16   32   61                                             
CONECT   42    8   15   40   57                                             
CONECT   43    9   23   50   58                                             
CONECT   44   17   20   59   61                                             
CONECT   45   21   26   51   60                                             
CONECT   46   28                                                            
CONECT   47   33                                                            
CONECT   48   33                                                            
CONECT   49   35                                                            
CONECT   50   43                                                            
CONECT   51   45                                                            
CONECT   52   10   29                                                       
CONECT   53   11   39                                                       
CONECT   54   27   34                                                       
CONECT   55   31   34                                                       
CONECT   56   30   40                                                       
CONECT   57   32   42                                                       
CONECT   58   36   43                                                       
CONECT   59   37   44                                                       
CONECT   60   38   45                                                       
CONECT   61   41   44                                                       
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  170    0
END

View in JSmol

Synonyms

Value	Source
Semduramicin	MeSH
2-[(2R,3S,4S,5R,6S)-2,4-Dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'r,3's,5R,5'r)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetate	Generator

Chemical Formula

C₄₅H₇₆O₁₆

Average Mass

873.0870 Da

Monoisotopic Mass

872.51334 Da

IUPAC Name

2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid

Traditional Name

[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolane]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)([C@@]1([H])O[C@@]2(CC[C@](C)(O2)[C@@]2([H])CC[C@](C)(O2)[C@]2([H])O[C@]([H])(C[C@]2([H])O[C@@]2([H])CC[C@]([H])(OC)[C@@]([H])(C)O2)[C@@]2([H])O[C@](C)(O)[C@]([H])(C)C[C@]2([H])C)C[C@]([H])(O)[C@@]1([H])C)[C@]1([H])O[C@](O)(CC(O)=O)[C@@]([H])(C)[C@]([H])(O)[C@@]1([H])OC

InChI Identifier

InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1

InChI Key

WINSLRIENGBHSH-ASZYJFLUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Ketal
Monosaccharide
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.31	ALOGPS
logP	4.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	210.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	216.99 m³·mol⁻¹	ChemAxon
Polarizability	94.88 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

DB11545

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

71327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for semduramicin (NP0330774)

MOL for NP0330774 (semduramicin)

3D MOL for NP0330774 (semduramicin)

3D SDF for NP0330774 (semduramicin)

3D-SDF for NP0330774 (semduramicin)

PDB for NP0330774 (semduramicin)

3D PDB for NP0330774 (semduramicin)

SMILES for NP0330774 (semduramicin)

INCHI for NP0330774 (semduramicin)

Structure for NP0330774 (semduramicin)

3D Structure for NP0330774 (semduramicin)