NP-MRD: Showing NP-Card for n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid (NP0175412)

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Record Information

Version

2.0

Created at

2022-09-03 12:52:29 UTC

Updated at

2022-09-03 12:52:29 UTC

NP-MRD ID

NP0175412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid

Description

CHEMBL553620 belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid is found in Euphorbia cornigera. Based on a literature review very few articles have been published on CHEMBL553620.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214522D          

 52 57  0  0  1  0            999 V2000
   -2.6020   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -0.7447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -1.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9956   -0.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -0.1552    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
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 23 43  1  0  0  0  0
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 46 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

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 51 93  1  0
 51 94  1  0
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 52 96  1  0
 52 97  1  0
 52 98  1  0
M  END


  Mrv1652309032214522D          

 52 57  0  0  1  0            999 V2000
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   -1.1393   -2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4227   -0.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764   -2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2647   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5865   -5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -2.6832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0519   -3.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -4.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -3.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974   -5.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -5.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -5.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -6.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -6.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -6.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646   -6.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577   -7.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -8.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -7.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -8.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271   -1.8217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0550   -2.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -1.5430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2412   -0.7181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5885   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.4094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2661    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -1.6261    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
  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 15 13  1  6  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
  8 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
 15 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  6  0  0  0
 46 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(COC(C)=O)[C@@H](OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC=C5N)[C@]12O)C3=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N2O9/c1-8-21(2)37(47)51-34-22(3)19-40-23(4)17-29-32(39(29,6)7)28(33(40)45)18-25(20-50-24(5)44)35(41(34,40)49)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t23-,28+,29-,32+,34+,35-,40+,41-/m1/s1

> <INCHI_KEY>
YCXYHLWDDVNMPL-YRJGORBASA-N

> <FORMULA>
C41H46N2O9

> <MOLECULAR_WEIGHT>
710.824

> <EXACT_MASS>
710.320331069

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.14822588772762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[(1S,4S,5R,6R,9S,10R,12R,14R)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
6.432446041999998

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.132551119382496

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.469448414987945

> <JCHEM_PKA_STRONGEST_BASIC>
2.6869305628273006

> <JCHEM_POLAR_SURFACE_AREA>
174.81000000000003

> <JCHEM_REFRACTIVITY>
197.8192

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[(1S,4S,5R,6R,9S,10R,12R,14R)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.857  -3.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.557  -3.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.192  -3.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.127  -5.293   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.892  -2.929   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.958  -1.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.473  -3.642   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.773  -2.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.858  -1.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.675  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.359  -0.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.329  -2.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.484  -3.024   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.389  -1.778   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.676  -3.891   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.094  -5.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.615  -5.886   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.426  -7.414   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.655  -8.342   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.466  -9.871   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.048 -10.471   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.695 -10.799   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.304  -5.009   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.964  -5.768   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.951  -7.307   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.278  -8.088   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.611  -8.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.716  -7.285   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.056  -8.044   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.069  -9.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.742 -10.365   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.598  -9.606   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.925 -10.387   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.913 -11.927   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.573 -12.686   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.240 -12.708   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.580 -11.949   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.907 -12.730   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.894 -14.270   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.554 -15.029   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.227 -14.248   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.887 -15.007   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.224  -3.400   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.969  -4.293   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.892  -2.880   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.917  -1.341   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.698  -0.315   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.175  -0.764   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.230   0.452   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.238  -2.132   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.514  -1.269   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.485  -3.035   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   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   43   48                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   23    8   12   44                                             
CONECT   44   43                                                            
CONECT   45   15   46   50                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   12   49                                                  
CONECT   49   48                                                            
CONECT   50   46   45   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₆N₂O₉

Average Mass

710.8240 Da

Monoisotopic Mass

710.32033 Da

IUPAC Name

N-[2-({[(1S,4S,5R,6R,9S,10R,12R,14R)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2E)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23[C@H](C)C[C@@H]4[C@H]([C@H](C=C(COC(C)=O)[C@@H](OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC=C5N)[C@]12O)C3=O)C4(C)C

InChI Identifier

InChI=1S/C41H46N2O9/c1-8-21(2)37(47)51-34-22(3)19-40-23(4)17-29-32(39(29,6)7)28(33(40)45)18-25(20-50-24(5)44)35(41(34,40)49)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8+/t23-,28+,29-,32+,34+,35-,40+,41-/m1/s1

InChI Key

YCXYHLWDDVNMPL-YRJGORBASA-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 cornigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzanilide
Aromatic anilide
Aminobenzoic acid or derivatives
Anthranilamide
Benzoate ester
Benzamide
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Aniline or substituted anilines
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Vinylogous amide
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary carboxylic acid amide
Amino acid or derivatives
Ketone
Carboxamide group
Carboxylic acid ester
Carboxylic acid derivative
Primary amine
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	4.92	ALOGPS
logP	6.43	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.47	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	174.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	197.82 m³·mol⁻¹	ChemAxon
Polarizability	74.15 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

24618670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44139663

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,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid (NP0175412)

MOL for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D MOL for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D SDF for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D-SDF for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

PDB for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D PDB for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

SMILES for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

INCHI for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

Structure for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D Structure for NP0175412 (n-[2-({[(1s,4s,5r,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-4-{[(2e)-2-methylbut-2-enoyl]oxy}-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-6-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)