NP-MRD: Showing NP-Card for (-)-Senburiside IV (NP0071843)

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Record Information

Version

2.0

Created at

2022-04-28 17:12:28 UTC

Updated at

2022-04-28 17:12:28 UTC

NP-MRD ID

NP0071843

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Senburiside IV

Description

Senburiside IV belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (-)-Senburiside IV is found in Ophiorrhiza liukiuensis, Swertia franchetiana and Swertia japonica. (-)-Senburiside IV was first documented in 2005 (PMID: 15930781). Based on a literature review very few articles have been published on Senburiside IV.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219122D          

 55 60  0  0  1  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  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 C   0  0  2  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
    0.7145   -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  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  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
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 25 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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  3 52  1  1  0  0  0
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  2 54  1  6  0  0  0
  1 55  1  1  0  0  0
M  END

     RDKit          3D

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 50 52  1  0
 52 53  1  0
 41 54  2  0
 33 32  2  0
 32 31  1  0
 31 30  2  0
  3  2  1  0
 15  6  1  0
 30 29  1  0
 19 23  1  0
 54 37  1  0
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 23 75  1  6
  3 60  1  1
  4 61  1  1
  6 62  1  1
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  9 64  1  0
  9 65  1  0
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 11 67  1  1
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 45 86  1  1
 46 87  1  0
 46 88  1  0
 47 89  1  0
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 51 93  1  0
 52 94  1  6
 53 95  1  0
 54 96  1  0
 32 81  1  0
 31 80  1  0
 30 79  1  0
M  END


  Mrv1652304282219122D          

 55 60  0  0  1  0            999 V2000
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    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  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 C   0  0  2  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
    0.7145   -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  1  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  1  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    8.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3320    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    8.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3320    9.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5070    9.7006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0945    8.9862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2695    8.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  1  0  0  0
 45 48  1  6  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 50 51  1  0  0  0  0
  3 52  1  1  0  0  0
 52 53  1  0  0  0  0
  2 54  1  6  0  0  0
  1 55  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0071843

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O)OC(=O)C1=CC(OC(=O)C2=CC=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O19/c1-14-21(10-19-20(31(45)46)13-49-34(24(14)19)55-36-30(44)28(42)26(40)23(12-38)54-36)52-33(48)16-5-2-6-17(8-16)50-32(47)15-4-3-7-18(9-15)51-35-29(43)27(41)25(39)22(11-37)53-35/h2-9,13-14,19,21-30,34-44H,10-12H2,1H3,(H,45,46)/t14-,19+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+,34-,35+,36-/m0/s1

> <INCHI_KEY>
SPWKTWFVULCXGX-CPDJBEDISA-N

> <FORMULA>
C36H42O19

> <MOLECULAR_WEIGHT>
778.713

> <EXACT_MASS>
778.232029132

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.99503123429676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6R,7R,7aS)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.6312710073333342

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.903449713535919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995059818617763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923436946117

> <JCHEM_POLAR_SURFACE_AREA>
297.89

> <JCHEM_REFRACTIVITY>
178.45550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6R,7R,7aS)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.910   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.680   2.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.220   2.104   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.910   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.680   4.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.910   6.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.370   6.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.600   4.771   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.370   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.680   7.438   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.910   8.772   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.370   8.772   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.680  10.106   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.220  10.106   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.990  11.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.220  12.773   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.680  12.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.910  11.439   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.910  14.107   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.680  15.440   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.220  15.440   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.990  16.774   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.220  18.108   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.680  18.108   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.910  16.774   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.370  16.774   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.910  19.442   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -6.990  19.442   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.530  16.774   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.300  18.108   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3   54                                                  
CONECT    3    2    4   52                                                  
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   20                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   10   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   43   51                                                       
CONECT   51   50                                                            
CONECT   52    3   53                                                       
CONECT   53   52                                                            
CONECT   54    2                                                            
CONECT   55    1                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₂O₁₉

Average Mass

778.7130 Da

Monoisotopic Mass

778.23203 Da

IUPAC Name

(1S,4aS,6R,7R,7aS)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[3-(3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoyloxy)benzoyloxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O)OC(=O)C1=CC(OC(=O)C2=CC=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)=CC=C1

InChI Identifier

InChI=1S/C36H42O19/c1-14-21(10-19-20(31(45)46)13-49-34(24(14)19)55-36-30(44)28(42)26(40)23(12-38)54-36)52-33(48)16-5-2-6-17(8-16)50-32(47)15-4-3-7-18(9-15)51-35-29(43)27(41)25(39)22(11-37)53-35/h2-9,13-14,19,21-30,34-44H,10-12H2,1H3,(H,45,46)/t14-,19+,21+,22+,23+,24+,25+,26+,27-,28-,29+,30+,34-,35+,36-/m0/s1

InChI Key

SPWKTWFVULCXGX-CPDJBEDISA-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
Ophiorrhiza liukiuensis	LOTUS Database	35616633
Swertia franchetiana	Plant	KNApSAcK
Swertia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Depside backbone
Iridoid o-glycoside
Terpene glycoside
Phenolic glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Monoterpenoid
Phenol ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Phenol ether
Phenoxy compound
Benzoyl
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
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	-0.44	ALOGPS
logP	-0.63	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	297.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.46 m³·mol⁻¹	ChemAxon
Polarizability	75 Å³	ChemAxon
Number of Rings	6	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

C00031367

Chemspider ID

9586604

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11411716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang SS, Zhao WJ, Han XW, Liang XM: Two new iridoid glycosides from the Tibetan folk medicine Swertia franchetiana. Chem Pharm Bull (Tokyo). 2005 Jun;53(6):674-6. doi: 10.1248/cpb.53.674. [PubMed:15930781 ]

Showing NP-Card for (-)-Senburiside IV (NP0071843)

MOL for NP0071843 ((-)-Senburiside IV)

3D MOL for NP0071843 ((-)-Senburiside IV)

3D SDF for NP0071843 ((-)-Senburiside IV)

3D-SDF for NP0071843 ((-)-Senburiside IV)

PDB for NP0071843 ((-)-Senburiside IV)

3D PDB for NP0071843 ((-)-Senburiside IV)

SMILES for NP0071843 ((-)-Senburiside IV)

INCHI for NP0071843 ((-)-Senburiside IV)

Structure for NP0071843 ((-)-Senburiside IV)

3D Structure for NP0071843 ((-)-Senburiside IV)