NP-MRD: Showing NP-Card for [(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate (NP0328883)

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Record Information

Version

2.0

Created at

2022-09-12 12:44:50 UTC

Updated at

2022-09-12 12:44:50 UTC

NP-MRD ID

NP0328883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate

Description

CHEMBL3394874 belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate is found in Denhamia celastroides. Based on a literature review very few articles have been published on CHEMBL3394874.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214442D          

 50 54  0  0  1  0            999 V2000
    7.6383   -3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372   -4.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -2.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2538    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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 47 48  1  0  0  0  0
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 48 50  2  0  0  0  0
M  END

     RDKit          3D

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 36 79  1  0
 37 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 45 86  1  0
 45 87  1  0
 45 88  1  0
M  END


  Mrv1652309122214442D          

 50 54  0  0  1  0            999 V2000
    7.6383   -3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7906   -3.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372   -4.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -2.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7086   -2.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398   -0.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -1.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2538    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    0.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    2.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578    1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    2.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5679   -1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3556   -2.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766   -4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -4.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -5.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -6.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -6.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559   -7.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -7.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -6.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3128   -1.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104   -1.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  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  1  6  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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
 23 28  1  0  0  0  0
 29 17  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 32 44  1  0  0  0  0
  9 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  6  0  0  0
 29 46  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0328883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(COC(=O)C4=CC=CC=C4)[C@@H]([C@H]2OC(C)=O)[C@H](O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O13/c1-22(38)45-20-28(41)48-26-18-19-35(4,44)37-31(47-23(2)39)29(34(3,50-37)21-46-33(43)25-14-10-7-11-15-25)30(42)32(36(26,37)5)49-27(40)17-16-24-12-8-6-9-13-24/h6-17,26,29-32,42,44H,18-21H2,1-5H3/b17-16+/t26-,29+,30-,31+,32-,34?,35-,36-,37-/m0/s1

> <INCHI_KEY>
LTWUWUPAODXSEY-LHVQFAJPSA-N

> <FORMULA>
C37H42O13

> <MOLECULAR_WEIGHT>
694.73

> <EXACT_MASS>
694.262541412

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.46285828369737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,5S,6S,7R,8S,9R,12R)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl benzoate

> <JCHEM_LOGP>
3.480046816333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.041482804916733

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.438162805583747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.341610921367753

> <JCHEM_POLAR_SURFACE_AREA>
181.18999999999997

> <JCHEM_REFRACTIVITY>
173.43759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5S,6S,7R,8S,9R,12R)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      14.258  -6.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.676  -6.403   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.829  -7.757   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.116  -4.887   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.656  -4.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.922  -2.732   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.088  -1.648   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.299  -2.346   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.528  -0.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.832   0.943   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.074   2.490   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.465   2.462   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.358  -0.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.668   0.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.180  -0.595   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.376   1.145   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.179   1.682   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.566   3.249   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.913   4.704   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.094   3.514   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.081   2.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.598   2.594   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.129   4.039   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.143   5.222   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.626   4.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.060  -3.051   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.264  -3.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.397  -5.028   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.704  -6.833   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.383  -7.753   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.148  -8.450   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.961  -9.570   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.315 -11.069   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.790 -11.511   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.145 -13.009   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.024 -14.066   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.549 -13.623   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.195 -12.125   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.118  -1.701   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.184  -2.919   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.566  -2.588   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.851  -4.188   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.211  -5.700   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.616  -5.268   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   44   46                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   17   30   46                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   32    9   15   45                                             
CONECT   45   44                                                            
CONECT   46   29   15   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₃

Average Mass

694.7300 Da

Monoisotopic Mass

694.26254 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(COC(=O)C4=CC=CC=C4)[C@@H]([C@H]2OC(C)=O)[C@H](O)[C@H](OC(=O)\C=C\C2=CC=CC=C2)[C@]13C

InChI Identifier

InChI=1S/C37H42O13/c1-22(38)45-20-28(41)48-26-18-19-35(4,44)37-31(47-23(2)39)29(34(3,50-37)21-46-33(43)25-14-10-7-11-15-25)30(42)32(36(26,37)5)49-27(40)17-16-24-12-8-6-9-13-24/h6-17,26,29-32,42,44H,18-21H2,1-5H3/b17-16+/t26-,29+,30-,31+,32-,34?,35-,36-,37-/m0/s1

InChI Key

LTWUWUPAODXSEY-LHVQFAJPSA-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
Denhamia celastroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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

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

58989764

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118726321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate (NP0328883)

MOL for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D MOL for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D SDF for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D-SDF for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

PDB for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D PDB for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

SMILES for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

INCHI for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

Structure for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D Structure for NP0328883 ([(1s,2s,5s,6s,7r,8s,9r,12r)-12-(acetyloxy)-5-{[2-(acetyloxy)acetyl]oxy}-2,8-dihydroxy-2,6,10-trimethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)