NP-MRD: Showing NP-Card for 10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate (NP0218061)

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Record Information

Version

2.0

Created at

2022-09-05 18:36:11 UTC

Updated at

2022-09-05 18:36:11 UTC

NP-MRD ID

NP0218061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate

Description

10-[(Acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]Pentadecan-7-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate is found in Euphorbia paralias. 10-[(Acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]Pentadecan-7-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518082D          

 47 50  0  0  0  0            999 V2000
    7.0554    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    4.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6786    5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    3.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    2.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7991    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  4  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004231518082D          

 47 50  0  0  0  0            999 V2000
    7.0554    3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    4.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    3.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7126    2.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7991    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6236    2.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    4.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7856    4.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2227    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5859    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4516    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -0.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    2.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    2.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    3.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    3.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    4.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    4.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  8 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C2C(OC(=O)C3=CC=CC=C3)C(C)CC2(O)C(=O)C(C)(O)C2CC(C)(C)C(=O)C2(O)C(O)C1(O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H44O13/c1-8-17(2)25(36)47-24-22-23(46-26(37)20-12-10-9-11-13-20)18(3)14-32(22,42)28(39)31(7,41)21-15-30(5,6)27(38)34(21,44)29(40)33(24,43)16-45-19(4)35/h8-13,18,21-24,29,40-44H,14-16H2,1-7H3

> <INCHI_KEY>
APZGCFXAJAQEIM-UHFFFAOYSA-N

> <FORMULA>
C34H44O13

> <MOLECULAR_WEIGHT>
660.713

> <EXACT_MASS>
660.278191477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.72761107898057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.7550869266666664

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.103341586243294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.468616777975708

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738292518995892

> <JCHEM_POLAR_SURFACE_AREA>
214.18999999999997

> <JCHEM_REFRACTIVITY>
163.42300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      13.170   6.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.643   7.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.127   7.939   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.600   9.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.137   6.759   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.620   7.026   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.664   5.312   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.674   4.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.444   2.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.969   3.013   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.692   4.372   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.231   4.426   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.047   3.120   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.954   5.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.138   7.092   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.861   8.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.400   8.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.216   7.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.493   5.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.644   1.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.160   1.361   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.536   0.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.176   1.282   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.337  -0.250   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.997   0.292   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.523  -1.155   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.457   0.292   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.898  -1.183   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.170  -0.554   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.277   1.282   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.917   0.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.809   1.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.861   0.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.503   2.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.484   3.013   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.761   4.372   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.009   2.798   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.334   4.183   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.779   4.132   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.790   5.312   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.227   4.659   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.894   6.047   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.560   6.047   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.024   6.163   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.357   7.551   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.821   7.668   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.225   8.823   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    9   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    8   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
10-[(Acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0,]pentadecan-7-yl benzoic acid	Generator
10-[(Acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoic acid	Generator

Chemical Formula

C₃₄H₄₄O₁₃

Average Mass

660.7130 Da

Monoisotopic Mass

660.27819 Da

IUPAC Name

10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate

Traditional Name

10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C2C(OC(=O)C3=CC=CC=C3)C(C)CC2(O)C(=O)C(C)(O)C2CC(C)(C)C(=O)C2(O)C(O)C1(O)COC(C)=O

InChI Identifier

InChI=1S/C34H44O13/c1-8-17(2)25(36)47-24-22-23(46-26(37)20-12-10-9-11-13-20)18(3)14-32(22,42)28(39)31(7,41)21-15-30(5,6)27(38)34(21,44)29(40)33(24,43)16-45-19(4)35/h8-13,18,21-24,29,40-44H,14-16H2,1-7H3

InChI Key

APZGCFXAJAQEIM-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 paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Fatty acid ester
Acyloin
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.55	ALOGPS
logP	2.76	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	163.42 m³·mol⁻¹	ChemAxon
Polarizability	66.73 Å³	ChemAxon
Number of Rings	4	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

73409369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate (NP0218061)

MOL for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

3D MOL for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

3D SDF for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

3D-SDF for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

PDB for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

3D PDB for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

SMILES for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

INCHI for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

Structure for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)

3D Structure for NP0218061 (10-[(acetyloxy)methyl]-2,4,10,11,12-pentahydroxy-2,6,14,14-tetramethyl-9-[(2-methylbut-2-enoyl)oxy]-3,13-dioxotricyclo[10.3.0.0⁴,⁸]pentadecan-7-yl benzoate)