NP-MRD: Showing NP-Card for (+)-Luidiaquinoside (NP0079996)

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Record Information

Version

2.0

Created at

2022-04-29 01:03:12 UTC

Updated at

2022-04-29 01:03:12 UTC

NP-MRD ID

NP0079996

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Luidiaquinoside

Description

CHEMBL1207870 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. (+)-Luidiaquinoside is found in Luidia quinaria and Psilaster cassiope. Based on a literature review very few articles have been published on CHEMBL1207870.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203032D          

 86 94  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292203032D          

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M  END
> <DATABASE_ID>
NP0079996

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O28S/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(38(63)25(6)77-52)82-54-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(33(20-58)80-54)81-53-48(41(66)37(62)24(5)78-53)83-50-42(67)39(64)35(60)22(3)75-50/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74)/t22-,23-,24-,25-,27+,28+,29+,31-,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+/m1/s1

> <INCHI_KEY>
YSTQBYBAMZOJMN-NSIUBSHMSA-N

> <FORMULA>
C57H94O28S

> <MOLECULAR_WEIGHT>
1259.41

> <EXACT_MASS>
1258.565233561

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
131.4597887122674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
-1.1459458503333335

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.768727242841226

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663087858543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989429

> <JCHEM_POLAR_SURFACE_AREA>
435.9600000000001

> <JCHEM_REFRACTIVITY>
290.262

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      11.154 -19.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.669 -18.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.193 -17.432   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.200 -16.255   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.684 -16.526   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.161 -17.974   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.645 -18.245   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.691 -15.348   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.215 -13.900   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.222 -12.723   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.745 -11.274   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.261 -11.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.254 -12.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.730 -13.629   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.723 -14.806   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.770 -11.909   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.784  -9.555   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.706 -12.994   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.713 -11.816   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.197 -12.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.674 -13.536   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.204 -10.910   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.728  -9.462   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.244  -9.191   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.236 -10.368   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.752 -10.097   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.276  -8.649   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.735  -8.284   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.258  -6.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.774  -6.565   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.767  -7.742   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.297  -5.117   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.305  -3.939   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.789  -4.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.265  -5.659   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.749  -5.930   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.933   2.599   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.769   6.246   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.404   3.604   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.666   3.965   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.098   2.075   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   67  S   UNK     0      -2.691   1.405   0.000  0.00  0.00           S+0
HETATM   68  O   UNK     0      -3.868   0.412   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -3.684   2.583   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.514   2.398   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.813  -4.846   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.688 -11.181   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.165 -12.630   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       3.158 -13.807   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.635 -15.255   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.119 -15.526   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.126 -14.349   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       0.649 -12.901   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -0.343 -11.723   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -1.390 -14.620   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       0.596 -16.975   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       3.627 -16.433   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      14.709 -17.161   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      13.662 -20.058   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      10.630 -20.600   0.000  0.00  0.00           O+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3   85                                                  
CONECT    3    2    4   84                                                  
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   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   73                                                  
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   72                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   29   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   61                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   60                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   48   59                                             
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48   50   57   58                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   49                                                            
CONECT   58   49                                                            
CONECT   59   44                                                            
CONECT   60   41   61   65   71                                             
CONECT   61   60   38   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   66                                                  
CONECT   64   63   65                                                       
CONECT   65   64   60                                                       
CONECT   66   63   67                                                       
CONECT   67   66   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67                                                            
CONECT   71   60                                                            
CONECT   72   32                                                            
CONECT   73   22   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   83                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   81                                                  
CONECT   79   78   74   80                                                  
CONECT   80   79                                                            
CONECT   81   78                                                            
CONECT   82   77                                                            
CONECT   83   76                                                            
CONECT   84    3                                                            
CONECT   85    2                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₄O₂₈S

Average Mass

1259.4100 Da

Monoisotopic Mass

1258.56523 Da

IUPAC Name

[(2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-14-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)C[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@H](CC[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C57H94O28S/c1-21(2)16-26(59)19-57(9,71)34-11-10-29-28-18-32(31-17-27(85-86(72,73)74)12-14-55(31,7)30(28)13-15-56(29,34)8)79-52-45(70)47(38(63)25(6)77-52)82-54-49(84-51-43(68)40(65)36(61)23(4)76-51)44(69)46(33(20-58)80-54)81-53-48(41(66)37(62)24(5)78-53)83-50-42(67)39(64)35(60)22(3)75-50/h13,21-25,27-29,31-54,58,60-71H,10-12,14-20H2,1-9H3,(H,72,73,74)/t22-,23-,24-,25-,27+,28+,29+,31-,32+,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+/m1/s1

InChI Key

YSTQBYBAMZOJMN-NSIUBSHMSA-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
Luidia quinaria	Animalia	KNApSAcK
Psilaster cassiope	Animalia	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Sulfated steroid skeleton
20-hydroxysteroid
Diterpenoid
Hydroxysteroid
Oxosteroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Beta-hydroxy ketone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Tertiary alcohol
Organic sulfuric acid or derivatives
Ketone
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Aldehyde
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	0.67	ALOGPS
logP	-1.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	435.96 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	290.26 m³·mol⁻¹	ChemAxon
Polarizability	131.46 Å³	ChemAxon
Number of Rings	9	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

25056278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20056108

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Luidiaquinoside (NP0079996)

MOL for NP0079996 ((+)-Luidiaquinoside)

3D MOL for NP0079996 ((+)-Luidiaquinoside)

3D SDF for NP0079996 ((+)-Luidiaquinoside)

3D-SDF for NP0079996 ((+)-Luidiaquinoside)

PDB for NP0079996 ((+)-Luidiaquinoside)

3D PDB for NP0079996 ((+)-Luidiaquinoside)

SMILES for NP0079996 ((+)-Luidiaquinoside)

INCHI for NP0079996 ((+)-Luidiaquinoside)

Structure for NP0079996 ((+)-Luidiaquinoside)

3D Structure for NP0079996 ((+)-Luidiaquinoside)