NP-MRD: Showing NP-Card for CKD 711a (NP0061154)

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Record Information

Version

2.0

Created at

2022-04-28 06:03:02 UTC

Updated at

2022-04-28 06:03:02 UTC

NP-MRD ID

NP0061154

Secondary Accession Numbers

None

Natural Product Identification

Common Name

CKD 711a

Description

(2R,3S,4R,5R)-4-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1R,2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]Heptan-2-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines. CKD 711a is found in Streptomyces sp. CK-4416. Based on a literature review very few articles have been published on (2R,3S,4R,5R)-4-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1R,2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]Heptan-2-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208032D          

 68 73  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0061154

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](N[C@H]5[C@H]6O[C@@]6(CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H63NO30/c39-1-8(46)16(48)27(9(47)2-40)64-34-24(56)19(51)29(11(4-42)61-34)66-36-26(58)21(53)30(13(6-44)63-36)67-35-25(57)20(52)28(12(5-43)62-35)65-33-23(55)17(49)14(10(3-41)60-33)38-15-18(50)22(54)31(59)37(7-45)32(15)68-37/h1,8-36,38,40-59H,2-7H2/t8-,9+,10+,11+,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-/m0/s1

> <INCHI_KEY>
LJGLQFIQTMOBAO-AVDZAQLMSA-N

> <FORMULA>
C37H63NO30

> <MOLECULAR_WEIGHT>
1001.888

> <EXACT_MASS>
1001.343489633

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.97362940164112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-4-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1R,2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-13.194066858

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.036669969309425

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.651160418730807

> <JCHEM_PKA_STRONGEST_BASIC>
6.624471462867433

> <JCHEM_POLAR_SURFACE_AREA>
520.07

> <JCHEM_REFRACTIVITY>
203.61640000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-4-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6R)-5-{[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(1R,2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-yl]amino}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal

> <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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -13.337 -26.180   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.337 -23.100   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.334   0.770   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.770   2.874   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.310   2.874   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   68                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   52                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   51                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   32                                                            
CONECT   51   22                                                            
CONECT   52   12                                                            
CONECT   53    3   54                                                       
CONECT   54   53                                                            
CONECT   55    2   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59   65   66                                             
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   58   57                                                       
CONECT   66   58   67                                                       
CONECT   67   66                                                            
CONECT   68    1                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₃NO₃₀

Average Mass

1001.8880 Da

Monoisotopic Mass

1001.34349 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](N[C@H]5[C@H]6O[C@@]6(CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)C=O

InChI Identifier

InChI=1S/C37H63NO30/c39-1-8(46)16(48)27(9(47)2-40)64-34-24(56)19(51)29(11(4-42)61-34)66-36-26(58)21(53)30(13(6-44)63-36)67-35-25(57)20(52)28(12(5-43)62-35)65-33-23(55)17(49)14(10(3-41)60-33)38-15-18(50)22(54)31(59)37(7-45)32(15)68-37/h1,8-36,38,40-59H,2-7H2/t8-,9+,10+,11+,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-/m0/s1

InChI Key

LJGLQFIQTMOBAO-AVDZAQLMSA-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
Streptomyces sp. CK-4416	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminocyclitol glycosides

Alternative Parents

Substituents

Oligosaccharide
Amino cyclitol glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Aminocyclitol
Aminocyclitol or derivatives
Oxepane
Fatty acyl
Oxane
Beta-hydroxy aldehyde
Cyclitol or derivatives
Alpha-hydroxyaldehyde
Cyclic alcohol
1,3-aminoalcohol
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Polyol
Ether
Oxirane
Secondary aliphatic amine
Dialkyl ether
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
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	-2.6	ALOGPS
logP	-13	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	6.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	520.07 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	203.62 m³·mol⁻¹	ChemAxon
Polarizability	93.97 Å³	ChemAxon
Number of Rings	6	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

163104881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for CKD 711a (NP0061154)

MOL for NP0061154 (CKD 711a)

3D MOL for NP0061154 (CKD 711a)

3D SDF for NP0061154 (CKD 711a)

3D-SDF for NP0061154 (CKD 711a)

PDB for NP0061154 (CKD 711a)

3D PDB for NP0061154 (CKD 711a)

SMILES for NP0061154 (CKD 711a)

INCHI for NP0061154 (CKD 711a)

Structure for NP0061154 (CKD 711a)

3D Structure for NP0061154 (CKD 711a)