NP-MRD: Showing NP-Card for (1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate (NP0202299)

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Record Information

Version

2.0

Created at

2022-09-04 21:29:50 UTC

Updated at

2022-09-04 21:29:51 UTC

NP-MRD ID

NP0202299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate

Description

Euphorbialoid J belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate is found in Euphorbia prolifera. Based on a literature review very few articles have been published on euphorbialoid J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223292D          

 61 66  0  0  1  0            999 V2000
    0.2147   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -3.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423   -2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -1.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8738   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.0179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4964    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5957    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -0.3984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7074    0.5278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5500    1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1187   -1.5884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1862   -2.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -3.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.1331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5247   -1.5393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3746   -2.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -2.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680   -3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245   -3.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3179   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -5.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -4.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6237   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438   -0.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5618   -0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -1.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   -0.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.3246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3199    0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6149   -0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.3633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9772    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769    2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    3.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    3.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    3.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
  5 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  6  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
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 27 47  1  0  0  0  0
 47 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  1  0  0  0  0
 17 52  1  0  0  0  0
 52 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 56 61  1  0  0  0  0
M  END

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
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   -0.5375   -3.3426   -3.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0504   -1.0704   -1.2971 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042223292D          

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M  END
> <DATABASE_ID>
NP0202299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@]1(C)C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CN=C1)[C@@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(C)=O)C(C)(C)OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H53NO15/c1-24(2)37(51)61-42(9)22-45(60-28(6)50)33(35(42)57-39(53)30-17-14-20-46-21-30)36(56-26(4)48)44-23-54-43(10,40(45)58-38(52)29-15-12-11-13-16-29)34(44)31(41(7,8)59-27(5)49)18-19-32(44)55-25(3)47/h11-21,24,31-36,40H,22-23H2,1-10H3/t31-,32+,33+,34-,35+,36+,40+,42+,43+,44+,45+/m0/s1

> <INCHI_KEY>
RVQBYHKVFFNRIO-ZAQGIECCSA-N

> <FORMULA>
C45H53NO15

> <MOLECULAR_WEIGHT>
847.911

> <EXACT_MASS>
847.341520011

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
85.4740685031838

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-4-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
4.047442880666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2398571472862026

> <JCHEM_POLAR_SURFACE_AREA>
206.21999999999997

> <JCHEM_REFRACTIVITY>
211.2919

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-4-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.401  -4.767   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.767  -5.477   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.835  -7.016   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.066  -4.649   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.998  -3.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.631  -2.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.563  -0.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.861  -0.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.793   1.505   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.332   1.573   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.725   3.044   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.255   1.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.427   2.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.112   2.667   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.137   4.102   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.228  -0.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.054   0.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.760   2.497   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.770   0.135   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.463  -1.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.296  -2.282   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.822  -2.965   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.948  -4.500   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.681  -5.376   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.807  -6.911   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.154  -5.180   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.106  -2.115   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.446  -2.873   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.620  -4.404   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.033  -5.018   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.271  -4.102   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.207  -6.548   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.619  -7.162   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.793  -8.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.555  -9.608   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       9.143  -8.994   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.969  -7.464   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.582  -1.833   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.498  -3.071   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.908  -1.051   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.249  -1.810   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.262  -3.350   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.576  -1.028   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.562   0.512   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.916  -1.787   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.943  -0.432   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.413  -0.606   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.064   0.790   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.598   0.924   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.249   2.320   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.481  -0.338   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.563   0.678   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.424   1.955   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.749   3.339   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.213   3.447   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       7.610   4.616   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.935   6.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.796   7.277   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.333   7.169   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.008   5.785   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.147   4.508   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   21                                                  
CONECT   17   16   18   19   52                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   16   22                                             
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   47                                                  
CONECT   28   27   29   38                                                  
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   28   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   38   47                                                       
CONECT   47   46   27   48   52                                             
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   17   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   56                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₅₃NO₁₅

Average Mass

847.9110 Da

Monoisotopic Mass

847.34152 Da

IUPAC Name

(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-4-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@]1(C)C[C@@]2(OC(C)=O)[C@H]([C@H]1OC(=O)C1=CC=CN=C1)[C@@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(C)=O)C(C)(C)OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H53NO15/c1-24(2)37(51)61-42(9)22-45(60-28(6)50)33(35(42)57-39(53)30-17-14-20-46-21-30)36(56-26(4)48)44-23-54-43(10,40(45)58-38(52)29-15-12-11-13-16-29)34(44)31(41(7,8)59-27(5)49)18-19-32(44)55-25(3)47/h11-21,24,31-36,40H,22-23H2,1-10H3/t31-,32+,33+,34-,35+,36+,40+,42+,43+,44+,45+/m0/s1

InChI Key

RVQBYHKVFFNRIO-ZAQGIECCSA-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 prolifera	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
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Benzoyl
Pyridine
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	4.05	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	206.22 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	211.29 m³·mol⁻¹	ChemAxon
Polarizability	85.47 Å³	ChemAxon
Number of Rings	6	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

28505800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70681569

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate (NP0202299)

MOL for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

3D MOL for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

3D SDF for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

3D-SDF for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

PDB for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

3D PDB for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

SMILES for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

INCHI for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

Structure for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)

3D Structure for NP0202299 ((1r,2r,3s,4r,5r,7r,8r,9r,10r,11s,14r)-2,7,14-tris(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-8-(benzoyloxy)-5,9-dimethyl-5-[(2-methylpropanoyl)oxy]-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate)