NP-MRD: Showing NP-Card for (2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol (NP0184463)

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Record Information

Version

2.0

Created at

2022-09-03 23:35:48 UTC

Updated at

2022-09-03 23:35:48 UTC

NP-MRD ID

NP0184463

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol

Description

(2R,3S,4S,5R,6S)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol is found in Diaporthe amygdali. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0³,⁷]Tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042201352D          

 42 45  0  0  1  0            999 V2000
    0.8500    7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    5.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8813    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8917    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6240    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5461    3.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0584    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2511    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376    6.6496    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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  8 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END

     RDKit          3D

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 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
M  END


  Mrv1652309042201352D          

 42 45  0  0  1  0            999 V2000
    0.8500    7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    6.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    7.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    6.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    5.2694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8813    4.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781    4.2590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8917    3.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.8787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6240    2.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069    3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8709   -0.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1792    0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6457    2.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566    0.8185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8092    0.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7139   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    2.8787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2005    3.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    3.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5461    4.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    4.8423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0584    4.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    5.6392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6313    6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    5.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0376    6.6496    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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  1  0  0  0
 10 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0184463

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O10/c1-9-30(5,6)40-14-21-25(35)26(36)27(37)29(41-21)42-28-23-19(16(2)3)12-22(33)31(23,7)13-20-18(17(4)24(28)34)10-11-32(20,38)15-39-8/h9,13,16-18,21-22,24-29,33-38H,1,10-12,14-15H2,2-8H3/b20-13+/t17-,18+,21-,22+,24-,25-,26+,27-,28-,29-,31+,32+/m1/s1

> <INCHI_KEY>
ULBKRMWMOYMVOE-WHRBQKIPSA-N

> <FORMULA>
C32H52O10

> <MOLECULAR_WEIGHT>
596.758

> <EXACT_MASS>
596.356047874

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.79525391389387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-(propan-2-yl)tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
0.9052700183333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.975954248088737

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17588760218306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.010733690435888

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
156.90360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1E,3R,4S,8R,9R,10R,11S,14R)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol

> <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       1.587  14.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.985  12.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.473  12.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.871  13.608   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.074  10.633   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.960  11.722   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.359  10.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.846   9.836   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.245   8.349   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.733   7.950   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.131   6.463   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.042   5.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.632   3.951   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.167   3.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.167   5.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.681   4.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.653   6.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.526   2.333   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.213   1.528   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.092  -0.007   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.042   2.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.801   1.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.619   1.939   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.197   2.528   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.607   3.951   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.072   3.830   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.713   2.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.026   1.528   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.377   0.131   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.885   0.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.207  -1.133   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.066  -2.411   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.197   5.374   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.108   6.463   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.619   5.963   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.619   7.503   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.821   9.039   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.309   8.640   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.423  10.527   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.512  11.615   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.935  10.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.537  12.413   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   12   36                                                  
CONECT   36   35                                                            
CONECT   37   10   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    8   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₁₀

Average Mass

596.7580 Da

Monoisotopic Mass

596.35605 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC[C@@]1(O)CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)C(C)C

InChI Identifier

InChI=1S/C32H52O10/c1-9-30(5,6)40-14-21-25(35)26(36)27(37)29(41-21)42-28-23-19(16(2)3)12-22(33)31(23,7)13-20-18(17(4)24(28)34)10-11-32(20,38)15-39-8/h9,13,16-18,21-22,24-29,33-38H,1,10-12,14-15H2,2-8H3/b20-13+/t17-,18+,21-,22+,24-,25-,26+,27-,28-,29-,31+,32+/m1/s1

InChI Key

ULBKRMWMOYMVOE-WHRBQKIPSA-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
Fusicoccum amygdali	LOTUS Database	35616633

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
Fusicoccane diterpenoid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Acetal
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
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

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

163029042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol (NP0184463)

MOL for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

PDB for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

Structure for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0184463 ((2r,3s,4s,5r,6s)-2-{[(2-methylbut-3-en-2-yl)oxy]methyl}-6-{[(1e,3r,4s,8r,9r,10r,11s,14r)-4,9,14-trihydroxy-6-isopropyl-14-(methoxymethyl)-3,10-dimethyltricyclo[9.3.0.0³,⁷]tetradeca-1,6-dien-8-yl]oxy}oxane-3,4,5-triol)