NP-MRD: Showing NP-Card for Securoside A (NP0138664)

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Record Information

Version

1.0

Created at

2022-06-29 17:39:58 UTC

Updated at

2022-06-29 17:39:58 UTC

NP-MRD ID

NP0138664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Securoside A

Description

Securoside A is found in Lilium auratum, Lilium hansonii, Lilium henryi, Lilium longiflorum, Lilium mackliniae, Lilium martagon, Lilium regale, Lilium speciosum and Raphanus sativus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219392D          

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M  END

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M  END


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   -1.3394   -5.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -4.2271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8295   -3.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5746   -2.8294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2324   -2.6578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7844   -3.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5295   -4.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8109   -4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7309   -4.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4760   -4.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670   -3.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -2.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8616   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    0.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4201    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954   -3.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -2.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -6.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 24 29  1  6  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 22 44  1  6  0  0  0
 44 45  1  0  0  0  0
 18 46  1  1  0  0  0
 17 47  1  6  0  0  0
 16 48  1  1  0  0  0
  4 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)28(41)29(42)31(46-23)49-32(15-34)30(27(40)22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1

> <INCHI_KEY>
CZRAPNGXDBHAHC-SOUWYMHNSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.03716474904321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.6164732976666673

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.165107720151186

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565491071179732

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
164.79770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -10.984 -14.206   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.477 -13.885   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.002 -12.421   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.032 -11.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.556  -9.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.050  -9.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.019 -10.636   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.495 -12.101   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.513 -10.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.482 -11.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.976 -11.140   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.946 -12.284   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.500  -9.675   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.994  -9.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.518  -7.891   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.548  -6.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.073  -5.281   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.434  -4.961   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.464  -6.106   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.988  -7.570   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.971  -5.786   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.755  -7.835   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.326 -10.546   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.794 -10.385   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.676 -10.546   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.712  -7.359   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.032  -5.853   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.887  -4.822   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.496  -5.377   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.817  -3.871   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.281  -3.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.601  -1.888   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.066  -1.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.210  -2.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.890  -3.949   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.426  -4.425   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.675  -1.967   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.386   0.094   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.851   0.570   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.031  -5.786   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.556  -4.321   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.910  -3.497   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.103  -4.137   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.055  -7.066   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.538 -11.596   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   47                                                  
CONECT   18   17   19   46                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   26   44                                             
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   37   43                                                       
CONECT   43   42                                                            
CONECT   44   22   45                                                       
CONECT   45   44                                                            
CONECT   46   18                                                            
CONECT   47   17                                                            
CONECT   48   16                                                            
CONECT   49    4                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₇

Average Mass

694.6390 Da

Monoisotopic Mass

694.21090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

107172-40-7

SMILES

COC1=C(O)C=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

InChI Identifier

InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)28(41)29(42)31(46-23)49-32(15-34)30(27(40)22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1

InChI Key

CZRAPNGXDBHAHC-SOUWYMHNSA-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

Species Name	Source	Reference
Lilium auratum	LOTUS Database	35616633
Lilium hansonii	LOTUS Database	35616633
Lilium henryi	LOTUS Database	35616633
Lilium longiflorum	LOTUS Database	35616633
Lilium mackliniae	LOTUS Database	35616633
Lilium martagon	LOTUS Database	35616633
Lilium regale	LOTUS Database	35616633
Lilium speciosum	LOTUS Database	35616633
Raphanus sativus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Securoside A (NP0138664)

MOL for NP0138664 (Securoside A)

3D MOL for NP0138664 (Securoside A)

3D SDF for NP0138664 (Securoside A)

3D-SDF for NP0138664 (Securoside A)

PDB for NP0138664 (Securoside A)

3D PDB for NP0138664 (Securoside A)

SMILES for NP0138664 (Securoside A)

INCHI for NP0138664 (Securoside A)

Structure for NP0138664 (Securoside A)

3D Structure for NP0138664 (Securoside A)