NP-MRD: Showing NP-Card for (1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid (NP0174824)

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Record Information

Version

2.0

Created at

2022-09-03 12:09:23 UTC

Updated at

2022-09-03 12:09:23 UTC

NP-MRD ID

NP0174824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid

Description

(1S,9R,13R,15R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5,5-dicarboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on (1S,9R,13R,15R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5,5-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214092D          

 51 55  0  0  1  0            999 V2000
    0.1087   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9484    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 49  1  1  0  0  0
  7 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          2D

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 38 79  1  0
 21 70  1  0
 19 69  1  0
 46 89  1  0
 46 90  1  0
 48 91  1  0
 48 92  1  0
 48 93  1  0
  6 59  1  0
  5 57  1  0
  5 58  1  0
  4 55  1  0
  4 56  1  0
  3 54  1  1
 49 94  1  0
 49 95  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 18 67  1  0
 18 68  1  0
 14 65  1  0
 17 66  1  0
 50 96  1  1
 51 97  1  0
  1 52  1  0
  1 53  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 31 76  1  0
 32 77  1  0
 37 78  1  0
M  END


  Mrv1652309032214092D          

 51 55  0  0  1  0            999 V2000
    0.1087   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9484    1.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.2946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6976   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -2.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -1.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942   -0.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559   -2.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832    1.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8366   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6461   -0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1119    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214    0.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885   -0.1525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557   -0.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9691    0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    2.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    2.0302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3557    2.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378    1.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352    1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3105    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    3.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5858    4.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187    5.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.1795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5222    0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.6322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3449   -1.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
 10 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  6  0  0  0
  7 49  1  6  0  0  0
  3 49  1  1  0  0  0
  7 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0174824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C(OC2C[C@]3(C)C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(O)=O)C(O)=O)[C@H](O)C5=C)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+/m1/s1

> <INCHI_KEY>
AQFATIOBERWBDY-VUQDFJQVSA-N

> <FORMULA>
C31H46O18S2

> <MOLECULAR_WEIGHT>
770.81

> <EXACT_MASS>
770.212556989

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
54.211200628474444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,13R,15R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-1.9550802069397448

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.674059520505966

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2947555587453943

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6863997970983317

> <JCHEM_POLAR_SURFACE_AREA>
287.02

> <JCHEM_REFRACTIVITY>
167.43670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,13R,15R)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.203  -0.176   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.731   0.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.512   1.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.637   2.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.190   2.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   0.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.400  -0.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.036  -2.009   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.566  -2.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.571  -1.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.082  -1.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.528  -2.855   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.495  -4.054   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       7.006  -3.093   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.401  -2.214   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.749  -1.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.371  -3.754   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.095  -0.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.596   1.199   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.609   2.359   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.120   2.062   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.619   0.605   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.130   0.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.628  -1.148   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.139  -1.445   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.142   1.469   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.653   1.172   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      17.152  -0.285   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      17.651  -1.742   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.609   0.214   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.695  -0.783   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.644   2.926   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.656   4.086   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      17.167   3.790   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      17.464   5.301   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.871   2.279   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.678   3.493   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.132   3.223   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.634   4.680   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.646   5.840   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.157   5.543   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.148   7.297   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.160   8.458   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.671   8.161   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.661   9.915   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.085   1.495   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.073   0.335   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.575   1.792   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.521   0.481   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.843  -1.180   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.510  -2.684   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8   49   50                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12   15   18                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   26   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   32   21   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   19   47                                                       
CONECT   47   46   10    6   48                                             
CONECT   48   47                                                            
CONECT   49    7    3                                                       
CONECT   50    7    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,9R,13R,15R)-15-Hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0,.0,]hexadecane-5,5-dicarboxylate	Generator
(1S,9R,13R,15R)-15-Hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulphooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0,.0,]hexadecane-5,5-dicarboxylate	Generator
(1S,9R,13R,15R)-15-Hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulphooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0,.0,]hexadecane-5,5-dicarboxylic acid	Generator

Chemical Formula

C₃₁H₄₆O₁₈S₂

Average Mass

770.8100 Da

Monoisotopic Mass

770.21256 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C(OC2C[C@]3(C)C4CC[C@@H]5C[C@]4(CCC3C(C2)(C(O)=O)C(O)=O)[C@H](O)C5=C)OC(CO)C(OS(O)(=O)=O)C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17?,18?,19?,20?,22?,23?,24?,25-,26?,29-,30+/m1/s1

InChI Key

AQFATIOBERWBDY-VUQDFJQVSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Kaurane diterpenoid
Saccharolipid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide sulfate
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Monosaccharide
Sulfuric acid ester
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
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
logP	-0.44	ALOGPS
logS	-2.5	ALOGPS

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

33460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

36404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid (NP0174824)

MOL for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D MOL for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D SDF for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D-SDF for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

PDB for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D PDB for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

SMILES for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

INCHI for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

Structure for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)

3D Structure for NP0174824 ((1s,9r,13r,15r)-15-hydroxy-7-{[6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid)