NP-MRD: Showing NP-Card for 7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate (NP0160216)

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Record Information

Version

2.0

Created at

2022-09-02 18:07:14 UTC

Updated at

2022-09-02 18:07:14 UTC

NP-MRD ID

NP0160216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate

Description

7,8,14-Tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]Hexadeca-2,10-dien-4-yl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate is found in Euphorbia platyphyllos. 7,8,14-Tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]Hexadeca-2,10-dien-4-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121514352D          

 52 56  0  0  0  0            999 V2000
   -1.4702   -0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874   -0.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -0.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    0.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7238    0.1783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1726   -2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0649   -2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -3.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716   -3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -4.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2341   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -1.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -3.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0915   -3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3295   -0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5771   -2.0778    0.0000 C   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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 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
 32 37  1  0  0  0  0
 24 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  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 38 48  1  0  0  0  0
 21 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
    2.7561   -1.7412   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -2.2789   -2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2785   -3.2455   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0170   -4.2273    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -3.5898   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -1.8468    0.9841 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6630   -2.1104    2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -1.4470    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.1656    0.7543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2654    0.7630    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475    0.1456    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.1313    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215    0.7980    0.6309 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7971    1.8306   -0.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    3.1569    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    3.3540    1.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    4.2698   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    4.1391   -2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347    5.2370   -3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    6.4954   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2312   -0.8074    0.4488 C   0  0  1  0  0  0  0  0  0  0  0  0
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 31 30  1  0
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M  END


  Mrv0541 04121514352D          

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  1  2  1  0  0  0  0
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 38 48  1  0  0  0  0
 21 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0160216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C3(O)OC(C)(C=C2C1OC(=O)C1=CC=CC=C1)C(OC(=O)C1=CC=CC=C1)C3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O12/c1-23-19-20-37(6,7)40(46)34(48-26(4)42)33(50-36(45)29-17-13-10-14-18-29)38(8,52-40)22-30-31(49-35(44)28-15-11-9-12-16-28)24(2)21-39(30,51-27(5)43)32(23)47-25(3)41/h9-20,22-24,31-34,46H,21H2,1-8H3

> <INCHI_KEY>
BNIUHPFVPNMFLO-UHFFFAOYSA-N

> <FORMULA>
C40H46O12

> <MOLECULAR_WEIGHT>
718.796

> <EXACT_MASS>
718.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19747989059523

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
6.2411589263333305

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.616026986408494

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440519717855852

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
186.58649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -2.722  -1.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.074  -1.464   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.347  -0.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.283  -0.655   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.109  -1.408   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.965   0.227   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.069   1.883   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.313   0.428   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.284   0.517   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.738   0.701   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.973   1.928   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.578   1.974   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.219   3.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.090   1.829   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.347   3.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.587   1.468   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.102   2.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.415   1.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.851   2.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.632   3.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.373  -0.140   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.938   0.371   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.019  -0.873   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.977  -2.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.023  -4.036   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.623  -3.146   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.308  -2.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.149  -2.695   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.904  -4.184   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.417  -4.779   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.959  -4.293   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.354  -6.369   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.150  -7.330   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.379  -8.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.813  -9.415   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.017  -8.455   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.787  -6.932   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.566  -2.624   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.456  -3.955   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.926  -4.542   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.983  -3.387   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.154  -6.102   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.600  -6.631   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.864  -8.148   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.682  -9.136   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.236  -8.606   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.972  -7.089   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.372  -1.312   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.096  -1.433   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.648  -2.095   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.123  -1.283   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.343  -3.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   48                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    4   28                                                  
CONECT   28   27    2   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   24   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   38   21   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
7,8,14-Tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0,]hexadeca-2,10-dien-4-yl benzoic acid	Generator
7,8,14-Tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoic acid	Generator

Chemical Formula

C₄₀H₄₆O₁₂

Average Mass

718.7960 Da

Monoisotopic Mass

718.29893 Da

IUPAC Name

7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate

Traditional Name

7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C3(O)OC(C)(C=C2C1OC(=O)C1=CC=CC=C1)C(OC(=O)C1=CC=CC=C1)C3OC(C)=O

InChI Identifier

InChI=1S/C40H46O12/c1-23-19-20-37(6,7)40(46)34(48-26(4)42)33(50-36(45)29-17-13-10-14-18-29)38(8,52-40)22-30-31(49-35(44)28-15-11-9-12-16-28)24(2)21-39(30,51-27(5)43)32(23)47-25(3)41/h9-20,22-24,31-34,46H,21H2,1-8H3

InChI Key

BNIUHPFVPNMFLO-UHFFFAOYSA-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
Euphorbia platyphyllos	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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	4.78	ALOGPS
logP	6.24	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	186.59 m³·mol⁻¹	ChemAxon
Polarizability	74.2 Å³	ChemAxon
Number of Rings	5	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate (NP0160216)

MOL for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D MOL for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D SDF for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D-SDF for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

PDB for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D PDB for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

SMILES for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

INCHI for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

Structure for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)

3D Structure for NP0160216 (7,8,14-tris(acetyloxy)-15-(benzoyloxy)-13-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.0³,⁷]hexadeca-2,10-dien-4-yl benzoate)