NP-MRD: Showing NP-Card for Rossicaside K (NP0044082)

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Record Information

Version

1.0

Created at

2021-11-12 23:49:06 UTC

Updated at

2021-11-26 17:45:14 UTC

NP-MRD ID

NP0044082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rossicaside K

Description

It was first documented in 2013 (PMID: 23313269).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652311132100492D          

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M  END

     RDKit          3D

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 40 41  1  0
 40 42  1  0
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 54100  1  0
 55101  1  1
 56102  1  0
  2 60  1  1
  1 57  1  0
  1 58  1  0
  1 59  1  0
M  END


  Mrv1652311132100492D          

 56 60  0  0  1  0            999 V2000
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    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  8 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 21 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36  1  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  1  1  0  0  0
 41 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 36 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)O[C@@H](OC\C=C\C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O20/c1-15-32(55-36-29(47)27(45)25(43)22(13-37)53-36)28(46)30(48)35(52-15)56-33-26(44)23(14-51-24(42)9-6-17-5-8-19(39)21(41)12-17)54-34(31(33)49)50-10-2-3-16-4-7-18(38)20(40)11-16/h2-9,11-12,15,22-23,25-41,43-49H,10,13-14H2,1H3/b3-2+,9-6+/t15-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1

> <INCHI_KEY>
RTBMVRIMWCBSEF-IXSJFTRHSA-N

> <FORMULA>
C36H46O20

> <MOLECULAR_WEIGHT>
798.744

> <EXACT_MASS>
798.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
80.53836363177298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-en-1-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.6301558169999997

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.540380248565315

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.937434375787285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6833699364979253

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
186.38000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-en-1-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-NOV-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-NOV-21         0                                  
HETATM    1  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2   36                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   11                                                       
CONECT   19    8                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   26                                                       
CONECT   34   21    2   35                                                  
CONECT   35   34                                                            
CONECT   36    1   37   56                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   54                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43   53                                                  
CONECT   53   52                                                            
CONECT   54   41   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   36                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆O₂₀

Average Mass

798.7440 Da

Monoisotopic Mass

798.25824 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-en-1-yl]oxy}-3,5-dihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\C3=CC(O)=C(O)C=C3)O[C@@H](OC\C=C\C3=CC(O)=C(O)C=C3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H46O20/c1-15-32(55-36-29(47)27(45)25(43)22(13-37)53-36)28(46)30(48)35(52-15)56-33-26(44)23(14-51-24(42)9-6-17-5-8-19(39)21(41)12-17)54-34(31(33)49)50-10-2-3-16-4-7-18(38)20(40)11-16/h2-9,11-12,15,22-23,25-41,43-49H,10,13-14H2,1H3/b3-2+,9-6+/t15-,22+,23+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34+,35-,36-/m0/s1

InChI Key

RTBMVRIMWCBSEF-IXSJFTRHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Boschniakia B. rossica

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
logP	0.38	ALOGPS
logP	-0.63	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	186.38 m³·mol⁻¹	ChemAxon
Polarizability	80.54 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Zhang Y, Wu C, Guo L, Chen Y, Han L, Liu E, Gao X, Wang T: Triglyceride accumulation inhibitory effects of phenylpropanoid glycosides from Boschniakia rossica Fedtsch et Flerov. Fitoterapia. 2013 Mar;85:69-75. doi: 10.1016/j.fitote.2012.12.031. Epub 2013 Jan 10. [PubMed:23313269 ]

Showing NP-Card for Rossicaside K (NP0044082)

MOL for NP0044082 (Rossicaside K)

3D MOL for NP0044082 (Rossicaside K)

3D SDF for NP0044082 (Rossicaside K)

3D-SDF for NP0044082 (Rossicaside K)

PDB for NP0044082 (Rossicaside K)

3D PDB for NP0044082 (Rossicaside K)

SMILES for NP0044082 (Rossicaside K)

INCHI for NP0044082 (Rossicaside K)

Structure for NP0044082 (Rossicaside K)

3D Structure for NP0044082 (Rossicaside K)