NP-MRD: Showing NP-Card for 15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate (NP0321565)

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Record Information

Version

2.0

Created at

2022-09-11 23:50:04 UTC

Updated at

2022-09-11 23:50:05 UTC

NP-MRD ID

NP0321565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate

Description

15-(Acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]Hexadec-13-en-2-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate is found in Euphorbia cheiradenia. 15-(Acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]Hexadec-13-en-2-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516252D          

 41 45  0  0  0  0            999 V2000
    4.6001   -0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6480   -1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    0.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    1.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458    3.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    0.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1735    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2950    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0566   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -2.7162    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 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
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END

     RDKit          3D

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   -0.6501   -0.6583   -0.1214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2008   -1.4652   -1.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0531   -0.6960   -2.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004   -0.7568   -3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.0954   -4.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.5647   -3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.4431   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3614   -1.8284   -0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1696    0.3580   -4.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7406   -0.8674   -1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0133    3.8772    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171516252D          

 41 45  0  0  0  0            999 V2000
    4.6001   -0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7253    0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2613    1.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4458    3.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9943    1.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    2.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6149   -1.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -1.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -2.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -2.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7581   -2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -2.7162    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 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
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0321565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(O)C(C1O)C(OC(=O)C1=CC=CC=C1)C1(COC(C)=O)C3C(C=CC1OC(C)=O)C(C)(C)OC3(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O10/c1-16-14-31(37)22(23(16)34)25(40-26(35)19-10-8-7-9-11-19)30(15-38-17(2)32)21(39-18(3)33)13-12-20-24(30)29(6,27(31)36)41-28(20,4)5/h7-13,16,20-25,34,37H,14-15H2,1-6H3

> <INCHI_KEY>
NXFUJJUANCRESG-UHFFFAOYSA-N

> <FORMULA>
C31H38O10

> <MOLECULAR_WEIGHT>
570.635

> <EXACT_MASS>
570.246497424

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.5372394280293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.3545654833333325

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.616843940857397

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.582064617937696

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0146648162354968

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
144.86990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-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       8.587  -0.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.085  -1.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.477  -2.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.943  -2.479   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.545  -3.897   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.603  -0.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.927  -0.190   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.068   1.343   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.217  -0.306   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.221   1.234   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.556   2.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.088   2.159   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.559   3.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.227   4.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.230   5.854   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.565   6.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.898   5.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.894   4.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.828  -0.972   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.460   0.433   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.559   1.682   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.191   3.087   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.723   3.242   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.290   4.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.551   0.027   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.786   1.549   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.415   2.513   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.851   1.956   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.180   4.035   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.892  -0.511   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.148  -2.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.040  -3.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.483  -2.472   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.440  -3.678   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.167  -5.036   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.589  -4.962   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.106  -4.549   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.475  -5.975   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.415  -4.791   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.980  -3.681   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.646  -5.070   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   40                                             
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   25   33                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   19   34                                                  
CONECT   34   33   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   32   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34    4   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
15-(Acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0,.0,]hexadec-13-en-2-yl benzoic acid	Generator
15-(Acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₀

Average Mass

570.6350 Da

Monoisotopic Mass

570.24650 Da

IUPAC Name

15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate

Traditional Name

15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(O)C(C1O)C(OC(=O)C1=CC=CC=C1)C1(COC(C)=O)C3C(C=CC1OC(C)=O)C(C)(C)OC3(C)C2=O

InChI Identifier

InChI=1S/C31H38O10/c1-16-14-31(37)22(23(16)34)25(40-26(35)19-10-8-7-9-11-19)30(15-38-17(2)32)21(39-18(3)33)13-12-20-24(30)29(6,27(31)36)41-28(20,4)5/h7-13,16,20-25,34,37H,14-15H2,1-6H3

InChI Key

NXFUJJUANCRESG-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 cheiradenia	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
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen 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	2.65	ALOGPS
logP	2.35	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.87 m³·mol⁻¹	ChemAxon
Polarizability	58.54 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 15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate (NP0321565)

MOL for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

3D MOL for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

3D SDF for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

3D-SDF for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

PDB for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

3D PDB for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

SMILES for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

INCHI for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

Structure for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)

3D Structure for NP0321565 (15-(acetyloxy)-1-[(acetyloxy)methyl]-4,7-dihydroxy-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.0³,⁷.0¹²,¹⁶]hexadec-13-en-2-yl benzoate)