NP-MRD: Showing NP-Card for (1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0196427)

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Record Information

Version

2.0

Created at

2022-09-04 14:30:54 UTC

Updated at

2022-09-04 14:30:54 UTC

NP-MRD ID

NP0196427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

Senburiside I belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. (1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Swertia franchetiana and Swertia japonica. Based on a literature review very few articles have been published on Senburiside I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216302D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042216302D          

 50 54  0  0  1  0            999 V2000
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 27 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 34  1  1  0  0  0
 14 36  1  0  0  0  0
 21 36  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3OC=C([C@H]4C[C@@H](OC(=O)C5=CC=CC(O)=C5)[C@H](C)[C@@H]34)C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m0/s1

> <INCHI_KEY>
LPSKMPVDZRGUPK-CWTUTKDHSA-N

> <FORMULA>
C34H38O16

> <MOLECULAR_WEIGHT>
702.662

> <EXACT_MASS>
702.215985144

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.234995971619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6R,7R,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
2.3903445383333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.905811691310914

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.001076208036031

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981085407456762

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999993

> <JCHEM_REFRACTIVITY>
168.98320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6R,7R,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.788  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.788  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.455   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.454   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.787  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.433  -0.564   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.877  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.417  -1.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.187  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.417  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.877  -4.565   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.107  -5.898   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.107  -3.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.454   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.788   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.122   9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.122   6.160   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.455   6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.122   4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.455   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.123  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.123  -6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.455  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   36                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   27                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   14   21                                                  
CONECT   37   12   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   11   44                                                  
CONECT   44   43                                                            
CONECT   45    5   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈O₁₆

Average Mass

702.6620 Da

Monoisotopic Mass

702.21599 Da

IUPAC Name

(1S,4aS,6R,7R,7aS)-1-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O[C@@H]3OC=C([C@H]4C[C@@H](OC(=O)C5=CC=CC(O)=C5)[C@H](C)[C@@H]34)C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C34H38O16/c1-15-21(47-32(43)17-5-4-6-18(36)11-17)12-19-20(31(41)42)14-46-33(26(15)19)50-34-30(29(40)28(39)24(13-35)48-34)49-25(37)8-7-16-9-22(44-2)27(38)23(10-16)45-3/h4-11,14-15,19,21,24,26,28-30,33-36,38-40H,12-13H2,1-3H3,(H,41,42)/b8-7+/t15-,19+,21+,24+,26+,28+,29-,30+,33-,34-/m0/s1

InChI Key

LPSKMPVDZRGUPK-CWTUTKDHSA-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
Swertia franchetiana	LOTUS Database	35616633
Swertia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Hexose monosaccharide
M-hydroxybenzoic acid ester
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Dimethoxybenzene
Bicyclic monoterpenoid
Methoxyphenol
M-dimethoxybenzene
Benzoate ester
Monoterpenoid
Aromatic monoterpenoid
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Phenoxy compound
Styrene
Anisole
Methoxybenzene
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.39	ChemAxon
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.2 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.98 m³·mol⁻¹	ChemAxon
Polarizability	70.23 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010611

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

102397460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0196427)

MOL for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0196427 ((1s,4as,6r,7r,7as)-1-{[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-{[(2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(3-hydroxybenzoyloxy)-7-methyl-1h,4ah,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carboxylic acid)