NP-MRD: Showing NP-Card for epiacalyphin amide cycloside (NP0038033)

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Record Information

Version

2.0

Created at

2021-06-20 20:49:28 UTC

Updated at

2021-06-30 00:10:35 UTC

NP-MRD ID

NP0038033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epiacalyphin amide cycloside

Provided By

JEOL Database JEOL Logo

Description

epiacalyphin amide cycloside is found in Acalypha indica (Euphorbiaceae). epiacalyphin amide cycloside was first documented in 2009 (Hungeling, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122493D          

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M  END
> <DATABASE_ID>
NP0038033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@]3(C(=O)N([H])[H])C(OC([H])([H])[H])=C([H])C(=O)N(C([H])([H])[H])[C@]3([H])O[C@@]2([H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O9/c1-16-7(18)3-6(22-2)14(12(15)21)13(16)24-10-9(20)8(19)5(4-17)23-11(10)25-14/h3,5,8-11,13,17,19-20H,4H2,1-2H3,(H2,15,21)/t5-,8-,9+,10+,11+,13-,14+/m1/s1

> <INCHI_KEY>
HNMYMBPLOJDZLZ-GXQXZZGNSA-N

> <FORMULA>
C14H20N2O9

> <MOLECULAR_WEIGHT>
360.319

> <EXACT_MASS>
360.116880232

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13882119083713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,6S,7S,8S,10R)-6,7-dihydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-12-oxo-2,4,9-trioxa-11-azatricyclo[8.4.0.0^{3,8}]tetradec-13-ene-1-carboxamide

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-3.4647249060000007

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.986361540338443

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.704583604746475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0544193576256617

> <JCHEM_POLAR_SURFACE_AREA>
161.01000000000002

> <JCHEM_REFRACTIVITY>
78.5796

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,6S,7S,8S,10R)-6,7-dihydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-12-oxo-2,4,9-trioxa-11-azatricyclo[8.4.0.0^{3,8}]tetradec-13-ene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.2890    3.4019   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    2.1204   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.9670   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    2.9609   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    2.8114   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    3.8227   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.5382   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.3510    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    0.3639   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2215   -0.7500   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.7018    0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -0.6834   -0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034   -1.8893   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -3.0508    0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -4.2811   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -5.4337   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -3.2182    0.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7536   -4.3490    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.9509    1.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3635   -2.0830    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.4395   -0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.5549   -1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9223   -0.4465   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.7931   -3.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.8838   -3.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    3.3177   -4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    4.1370   -3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    3.7268   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    3.9755   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.8773    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    0.7157    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    2.3003    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    0.1430   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    0.1969    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.5698    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9473    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -4.5024   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -4.0912   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -5.4607    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -3.3960    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -4.2411    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.8709    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -1.8540    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.4235   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.4462   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 17 19  1  0
 19 11  1  0
 11 12  1  0
  4  3  2  0
  5  7  1  0
  7  9  1  0
  9 22  1  0
 22  3  1  0
 21 12  1  0
 22 23  1  6
 17 18  1  0
  5  6  2  0
 10 11  1  0
  3  2  1  0
 14 15  1  0
  2  1  1  0
 20 19  1  0
 23 24  1  0
  7  8  1  0
 15 16  1  0
 23 25  2  0
 22 21  1  0
  9 10  1  0
 12 35  1  1
 17 40  1  6
 18 41  1  0
 11 34  1  1
 14 36  1  1
 15 37  1  0
 15 38  1  0
 20 43  1  0
 19 42  1  1
 16 39  1  0
  4 29  1  0
  9 33  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 44  1  0
 24 45  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.289   3.402  -3.890  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.119   2.120  -3.295  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.835   1.967  -2.299  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.606   2.961  -1.829  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.537   2.811  -0.691  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.068   3.823  -0.241  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.752   1.538  -0.211  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.804   1.351   0.781  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.263   0.364  -0.939  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.221  -0.750  -0.025  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.057  -0.702   0.828  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.230  -0.683  -0.005  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.403  -1.889  -0.745  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.475  -3.051   0.090  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.747  -4.281  -0.787  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.047  -5.434  -0.007  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.828  -3.218   0.887  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.754  -4.349   1.764  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.089  -1.951   1.710  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.364  -2.083   2.358  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.255   0.440  -0.881  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.912   0.555  -1.717  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.922  -0.447  -2.922  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.303  -0.793  -3.427  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.942  -0.884  -3.453  0.00  0.00           O+0
HETATM   26  H   UNK     0       1.071   3.318  -4.650  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.617   4.137  -3.149  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.631   3.727  -4.388  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.558   3.975  -2.205  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.662   0.877   0.295  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.445   0.716   1.594  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.131   2.300   1.214  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.075   0.143  -1.643  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.133   0.197   1.450  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.095  -0.570   0.660  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.319  -2.947   0.786  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.111  -4.502  -1.431  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.597  -4.091  -1.451  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.395  -5.461   0.726  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.672  -3.396   0.209  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.497  -4.241   2.393  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.341  -1.871   2.507  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.033  -1.854   1.682  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.357  -1.424  -4.213  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.152  -0.446  -2.997  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   22    2                                                  
CONECT    4    5    3   29                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    9    8                                                  
CONECT    8    7   30   31   32                                             
CONECT    9    7   22   10   33                                             
CONECT   10   11    9                                                       
CONECT   11   19   12   10   34                                             
CONECT   12   13   11   21   35                                             
CONECT   13   12   14                                                       
CONECT   14   13   17   15   36                                             
CONECT   15   14   16   37   38                                             
CONECT   16   15   39                                                       
CONECT   17   14   19   18   40                                             
CONECT   18   17   41                                                       
CONECT   19   17   11   20   42                                             
CONECT   20   19   43                                                       
CONECT   21   12   22                                                       
CONECT   22    9    3   23   21                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   44   45                                                  
CONECT   25   23                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   24                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    0.2890    3.4019   -3.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    2.1204   -3.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    1.9670   -2.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    2.9609   -1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    2.8114   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    3.8227   -0.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.5382   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037    1.3510    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    0.3639   -0.9391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2215   -0.7500   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -0.7018    0.8278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2304   -0.6834   -0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034   -1.8893   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -3.0508    0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7472   -4.2811   -0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -5.4337   -0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -3.2182    0.8870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7536   -4.3490    1.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -1.9509    1.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3635   -2.0830    2.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550    0.4395   -0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    0.5549   -1.7167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9223   -0.4465   -2.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -0.7931   -3.4270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.8838   -3.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    3.3177   -4.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    4.1370   -3.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6305    3.7268   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    3.9755   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619    0.8773    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453    0.7157    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    2.3003    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749    0.1430   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    0.1969    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -0.5698    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3192   -2.9473    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -4.5024   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -4.0912   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -5.4607    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -3.3960    0.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -4.2411    2.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.8709    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0332   -1.8540    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -1.4235   -4.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -0.4462   -2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 17 19  1  0
 19 11  1  0
 11 12  1  0
  4  3  2  0
  5  7  1  0
  7  9  1  0
  9 22  1  0
 22  3  1  0
 21 12  1  0
 22 23  1  6
 17 18  1  0
  5  6  2  0
 10 11  1  0
  3  2  1  0
 14 15  1  0
  2  1  1  0
 20 19  1  0
 23 24  1  0
  7  8  1  0
 15 16  1  0
 23 25  2  0
 22 21  1  0
  9 10  1  0
 12 35  1  1
 17 40  1  6
 18 41  1  0
 11 34  1  1
 14 36  1  1
 15 37  1  0
 15 38  1  0
 20 43  1  0
 19 42  1  1
 16 39  1  0
  4 29  1  0
  9 33  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
 24 44  1  0
 24 45  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₀N₂O₉

Average Mass

360.3190 Da

Monoisotopic Mass

360.11688 Da

IUPAC Name

(1R,3S,5R,6S,7S,8S,10R)-6,7-dihydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-12-oxo-2,4,9-trioxa-11-azatricyclo[8.4.0.0^{3,8}]tetradec-13-ene-1-carboxamide

Traditional Name

(1R,3S,5R,6S,7S,8S,10R)-6,7-dihydroxy-5-(hydroxymethyl)-14-methoxy-11-methyl-12-oxo-2,4,9-trioxa-11-azatricyclo[8.4.0.0^{3,8}]tetradec-13-ene-1-carboxamide

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]2([H])O[C@]3(C(=O)N([H])[H])C(OC([H])([H])[H])=C([H])C(=O)N(C([H])([H])[H])[C@]3([H])O[C@@]2([H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C14H20N2O9/c1-16-7(18)3-6(22-2)14(12(15)21)13(16)24-10-9(20)8(19)5(4-17)23-11(10)25-14/h3,5,8-11,13,17,19-20H,4H2,1-2H3,(H2,15,21)/t5-,8-,9+,10+,11+,13-,14+/m1/s1

InChI Key

HNMYMBPLOJDZLZ-GXQXZZGNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acalypha indica	JEOL database	Hungeling, M., et al, Phytochemistry 70, 270 (2009)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.7	ALOGPS
logP	-3.5	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	161.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	78.58 m³·mol⁻¹	ChemAxon
Polarizability	33.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hungeling, M., et al. (2009). Hungeling, M., et al, Phytochemistry 70, 270 (2009). Phytochem..

Showing NP-Card for epiacalyphin amide cycloside (NP0038033)

MOL for NP0038033 (epiacalyphin amide cycloside)

3D MOL for NP0038033 (epiacalyphin amide cycloside)

3D SDF for NP0038033 (epiacalyphin amide cycloside)

3D-SDF for NP0038033 (epiacalyphin amide cycloside)

PDB for NP0038033 (epiacalyphin amide cycloside)

3D PDB for NP0038033 (epiacalyphin amide cycloside)

SMILES for NP0038033 (epiacalyphin amide cycloside)

INCHI for NP0038033 (epiacalyphin amide cycloside)

Structure for NP0038033 (epiacalyphin amide cycloside)

3D Structure for NP0038033 (epiacalyphin amide cycloside)