NP-MRD: Showing NP-Card for 1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate (NP0251449)

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Record Information

Version

2.0

Created at

2022-09-07 14:38:58 UTC

Updated at

2022-09-07 14:38:58 UTC

NP-MRD ID

NP0251449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

Description

1,14-Bis(acetyloxy)-10-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-12-yl benzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate is found in Euphorbia kansui. 1,14-Bis(acetyloxy)-10-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-12-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517152D          

 51 55  0  0  0  0            999 V2000
    3.8997   -2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6965   -1.5958    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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M  END

     RDKit          3D

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 19 66  1  0
 19 67  1  0
 13 60  1  1
 14 61  1  0
  3 54  1  6
  8 55  1  0
  9 56  1  0
 10 57  1  0
 11 58  1  0
 12 59  1  0
  1 52  1  0
  1 53  1  0
 42 88  1  6
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
 41 87  1  6
 36 83  1  6
 39 84  1  0
 39 85  1  0
 39 86  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 32 77  1  0
 32 78  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END


  Mrv1533004171517152D          

 51 55  0  0  0  0            999 V2000
    3.8997   -2.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -1.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831   -3.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055   -3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -3.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -3.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8696   -4.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795   -5.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -5.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -7.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427   -7.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -8.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -7.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -4.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -3.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -4.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -4.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011   -5.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3061   -5.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -3.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -2.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -3.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -3.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424   -3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273   -1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7248   -0.6594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0251449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2OC2C(C)(C)C(=O)C(O)C(OC(=O)C2=CC=CC=C2)C(=C)C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C(C)(O)CC2(OC(C)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H42O13/c1-19-27(49-34(44)23-14-10-8-11-15-23)25-32(47-21(3)39)37(7,46)18-38(25,51-22(4)40)30(42)20(2)29-33(48-29)36(5,6)31(43)26(41)28(19)50-35(45)24-16-12-9-13-17-24/h8-17,20,25-29,32-33,41,46H,1,18H2,2-7H3

> <INCHI_KEY>
PFXYBYNOXHDGHM-UHFFFAOYSA-N

> <FORMULA>
C38H42O13

> <MOLECULAR_WEIGHT>
706.741

> <EXACT_MASS>
706.262541412

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.69410321172462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.455888105333332

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.889745564906377

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.300253225063713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2799875653289527

> <JCHEM_POLAR_SURFACE_AREA>
192.32999999999998

> <JCHEM_REFRACTIVITY>
176.41090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.279  -5.292   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.665  -3.801   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.149  -3.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.633  -2.979   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.248  -4.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.862  -5.961   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.009  -7.493   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.397  -6.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.378  -6.372   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.855  -6.144   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.992  -7.863   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.090  -8.942   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.508  -8.274   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.122  -9.765   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.220 -10.844   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.704 -10.433   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.834 -12.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.932 -13.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.546 -14.906   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.062 -15.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.964 -14.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.350 -12.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.409  -7.194   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.451  -8.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.795  -5.703   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.311  -6.115   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.925  -7.606   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.179  -9.124   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.441  -8.017   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.055  -9.508   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.571  -9.919   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.527  -8.839   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.141  -7.348   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.343  -6.937   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.697  -4.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.160  -4.718   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.332  -6.016   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.794  -5.949   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.639  -6.513   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.083  -4.583   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.596  -3.285   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.230  -3.995   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.746  -2.000   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.784  -2.305   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.083  -3.133   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.311  -1.610   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.106  -0.651   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.673  -1.215   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.334   0.872   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.567  -2.722   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.953  -1.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3    6                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   13   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   25   36   45                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   35   46   50                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45    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
1,14-Bis(acetyloxy)-10-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0,]hexadecan-12-yl benzoic acid	Generator
1,14-Bis(acetyloxy)-10-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-12-yl benzoic acid	Generator

Chemical Formula

C₃₈H₄₂O₁₃

Average Mass

706.7410 Da

Monoisotopic Mass

706.26254 Da

IUPAC Name

1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

Traditional Name

1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1C2OC2C(C)(C)C(=O)C(O)C(OC(=O)C2=CC=CC=C2)C(=C)C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C(C)(O)CC2(OC(C)=O)C1=O

InChI Identifier

InChI=1S/C38H42O13/c1-19-27(49-34(44)23-14-10-8-11-15-23)25-32(47-21(3)39)37(7,46)18-38(25,51-22(4)40)30(42)20(2)29-33(48-29)36(5,6)31(43)26(41)28(19)50-35(45)24-16-12-9-13-17-24/h8-17,20,25-29,32-33,41,46H,1,18H2,2-7H3

InChI Key

PFXYBYNOXHDGHM-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 kansui	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Carboxylic acid ester
Ketone
Secondary alcohol
Oxirane
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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	2.74	ALOGPS
logP	4.46	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	192.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.41 m³·mol⁻¹	ChemAxon
Polarizability	70.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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 1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate (NP0251449)

MOL for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D MOL for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D SDF for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D-SDF for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

PDB for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D PDB for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

SMILES for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

INCHI for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

Structure for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)

3D Structure for NP0251449 (1,14-bis(acetyloxy)-12-(benzoyloxy)-9,15-dihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl benzoate)