NP-MRD: Showing NP-Card for n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid (NP0209788)

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Record Information

Version

2.0

Created at

2022-09-05 07:20:32 UTC

Updated at

2022-09-05 07:20:32 UTC

NP-MRD ID

NP0209788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid

Description

Milliamine I belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid is found in Euphorbia milii. Based on a literature review very few articles have been published on Milliamine I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209202D          

 48 53  0  0  1  0            999 V2000
   -2.5357   -0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3485   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5591   -1.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3930   -1.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6326   -2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -5.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  4  1  6  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 44 37  1  0  0  0  0
 28 44  1  0  0  0  0
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 45  5  1  0  0  0  0
 45 46  1  1  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052209202D          

 48 53  0  0  1  0            999 V2000
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   -2.9508   -2.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -1.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3930   -1.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6326   -2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688   -3.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -5.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -5.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -4.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6228   -4.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -5.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -4.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -3.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694   -3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -4.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936   -5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -5.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -6.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -1.5527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9743   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501   -0.7633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1674   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862   -0.1611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2055    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.7730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2897    1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342   -0.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5105    0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -0.6980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7172   -0.3483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5207   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -0.2821    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
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26  6  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 32  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 44 43  1  1  0  0  0
 44 37  1  0  0  0  0
 28 44  1  0  0  0  0
 30 45  1  0  0  0  0
 45  5  1  0  0  0  0
 45 46  1  1  0  0  0
  5 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2N=C(O)C2=CC=CC=C2O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H39NO11/c1-17-14-26-34(45)18(2)30(47-32(44)21-10-6-8-12-24(21)37-31(43)22-11-7-9-13-25(22)40)36(48-19(3)39)27(33(36,4)5)23(34)15-20(16-38)29(42)35(26,46)28(17)41/h6-15,18,23,26-27,29-30,38,40,42,45-46H,16H2,1-5H3,(H,37,43)/t18-,23+,26+,27-,29-,30-,34-,35-,36-/m1/s1

> <INCHI_KEY>
VUQHWMAXRXEJMP-WWUXGYBKSA-N

> <FORMULA>
C36H39NO11

> <MOLECULAR_WEIGHT>
661.704

> <EXACT_MASS>
661.25231108

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.11810413189563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzene-1-carboximidic acid

> <JCHEM_LOGP>
3.4023225219999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.587300121947516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.472589844438541

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681145672099202

> <JCHEM_POLAR_SURFACE_AREA>
203.41

> <JCHEM_REFRACTIVITY>
174.2279000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.733  -1.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.384  -2.729   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.508  -3.781   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.910  -3.176   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.786  -2.124   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.734  -3.248   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.181  -4.721   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.128  -5.846   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.371  -5.496   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.576  -7.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.076  -7.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.523  -9.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.470 -10.266   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.030  -9.917   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.477  -8.443   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.977  -8.094   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.029  -9.218   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.582 -10.692   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.529  -8.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.976  -7.395   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.476  -7.046   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.529  -8.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.081  -9.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.582  -9.993   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.134 -11.467   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.766  -2.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.819  -4.023   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.214  -1.425   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.179  -2.625   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.161  -0.301   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.384   1.223   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.714   1.999   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.592   3.534   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.201   4.196   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.150   1.443   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.274   2.496   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.610  -0.027   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.686   1.075   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.091  -0.452   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.305   0.496   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.144  -1.991   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.420  -2.853   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.696  -2.517   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.749  -1.303   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.339  -0.650   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.839  -1.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.789   0.212   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.304  -0.527   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   45   46                                             
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26    6   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   44                                             
CONECT   29   28                                                            
CONECT   30   28   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   44                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37   28                                                  
CONECT   45   30    5   46                                                  
CONECT   46   45    5   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₉NO₁₁

Average Mass

661.7040 Da

Monoisotopic Mass

661.25231 Da

IUPAC Name

N-[2-({[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2N=C(O)C2=CC=CC=C2O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C

InChI Identifier

InChI=1S/C36H39NO11/c1-17-14-26-34(45)18(2)30(47-32(44)21-10-6-8-12-24(21)37-31(43)22-11-7-9-13-25(22)40)36(48-19(3)39)27(33(36,4)5)23(34)15-20(16-38)29(42)35(26,46)28(17)41/h6-15,18,23,26-27,29-30,38,40,42,45-46H,16H2,1-5H3,(H,37,43)/t18-,23+,26+,27-,29-,30-,34-,35-,36-/m1/s1

InChI Key

VUQHWMAXRXEJMP-WWUXGYBKSA-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 milii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Benzanilide
Aromatic anilide
Salicylic acid or derivatives
Salicylamide
Benzoate ester
Benzoic acid or derivatives
Benzamide
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous amide
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary carboxylic acid amide
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxamide group
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.4	ChemAxon
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.41 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.23 m³·mol⁻¹	ChemAxon
Polarizability	68.12 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

129062

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid (NP0209788)

MOL for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

3D MOL for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

3D SDF for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

3D-SDF for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

PDB for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

3D PDB for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

SMILES for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

INCHI for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

Structure for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)

3D Structure for NP0209788 (n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-hydroxybenzenecarboximidic acid)