NP-MRD: Showing NP-Card for Siaresinolic acid 28-O-beta-D-glucopyranosyl ester (NP0141201)

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Record Information

Version

1.0

Created at

2022-06-29 22:17:20 UTC

Updated at

2022-06-29 22:17:20 UTC

NP-MRD ID

NP0141201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Siaresinolic acid 28-O-beta-D-glucopyranosyl ester

Description

CHEMBL2253398 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Siaresinolic acid 28-O-beta-D-glucopyranosyl ester is found in Ilex oblonga. Based on a literature review very few articles have been published on CHEMBL2253398.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 45 50  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 33 38  1  1  0  0  0
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 15 41  1  6  0  0  0
 10 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 45  1  1  0  0  0
M  END

     RDKit          3D

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 45103  1  0
 10 56  1  1
 12 57  1  1
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 17 63  1  1
 18 64  1  0
 19 65  1  6
 20 66  1  0
M  END


  Mrv1652306302200172D          

 45 50  0  0  1  0            999 V2000
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7605    3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  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 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  6  0  0  0
 18 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 33 38  1  1  0  0  0
 32 39  1  6  0  0  0
 31 40  1  1  0  0  0
 15 41  1  6  0  0  0
 10 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  5 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0141201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-31(2)14-16-36(30(43)45-29-27(41)26(40)25(39)20(18-37)44-29)17-15-34(6)19(24(36)28(31)42)8-9-22-33(5)12-11-23(38)32(3,4)21(33)10-13-35(22,34)7/h8,20-29,37-42H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,33+,34-,35-,36+/m1/s1

> <INCHI_KEY>
BPRNBIVVHNFCPZ-SKCKXSBFSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.851

> <EXACT_MASS>
634.408083448

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.874  -1.897   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.596   7.438   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7   43   44                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   42                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   41                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23   27                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   33                                                            
CONECT   39   32                                                            
CONECT   40   31                                                            
CONECT   41   15                                                            
CONECT   42   10                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    5                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₉

Average Mass

634.8510 Da

Monoisotopic Mass

634.40808 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H58O9/c1-31(2)14-16-36(30(43)45-29-27(41)26(40)25(39)20(18-37)44-29)17-15-34(6)19(24(36)28(31)42)8-9-22-33(5)12-11-23(38)32(3,4)21(33)10-13-35(22,34)7/h8,20-29,37-42H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,33+,34-,35-,36+/m1/s1

InChI Key

BPRNBIVVHNFCPZ-SKCKXSBFSA-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
Ilex oblonga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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

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

34221338

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76330022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Siaresinolic acid 28-O-beta-D-glucopyranosyl ester (NP0141201)

MOL for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

3D MOL for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

3D SDF for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

3D-SDF for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

PDB for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

3D PDB for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

SMILES for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

INCHI for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

Structure for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)

3D Structure for NP0141201 (Siaresinolic acid 28-O-beta-D-glucopyranosyl ester)