NP-MRD: Showing NP-Card for cassiarin E (NP0034887)

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Record Information

Version

2.0

Created at

2021-06-20 18:29:15 UTC

Updated at

2021-06-30 00:05:33 UTC

NP-MRD ID

NP0034887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cassiarin E

Provided By

JEOL Database JEOL Logo

Description

cassiarin E is found in Cassia siamea. cassiarin E was first documented in 2009 (Oshimi, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120293D          

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   -3.4490   -2.6803    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -3.7543    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -3.8346    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.8721    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.0937    3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    3.4394    3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    2.7034    2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.8456    4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    3.4897    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    3.4791   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.8686   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.0501   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 31  1  0  0  0  0
  4  5  2  0  0  0  0
 30 24  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 29 30  1  0  0  0  0
 25 26  2  0  0  0  0
 24 25  1  0  0  0  0
  9 32  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 32  1  0  0  0  0
 10  4  1  0  0  0  0
 26 28  1  0  0  0  0
 30 19  2  0  0  0  0
 24 23  2  0  0  0  0
 23 21  1  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 10 11  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  2  0  0  0  0
  2 12  1  0  0  0  0
 12 11  2  0  0  0  0
 29 31  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
 26 27  1  0  0  0  0
  6  7  1  0  0  0  0
 19 18  1  0  0  0  0
 16 17  1  0  0  0  0
 25 52  1  0  0  0  0
 28 54  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 23 51  1  0  0  0  0
 27 53  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
  5 37  1  0  0  0  0
  8 39  1  0  0  0  0
 13 40  1  0  0  0  0
  3 36  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  7 38  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(=NC3=C2C(O[C@@](C([H])([H])[H])(C([H])([H])C2=C([H])C4=NC(=C([H])C5=C([H])C(O[H])=C([H])C(O2)=C45)C([H])([H])[H])C3([H])[H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H22N2O4/c1-13-4-15-6-17(29)8-22-24(15)20(27-13)10-19(31-22)11-26(3)12-21-25-16(5-14(2)28-21)7-18(30)9-23(25)32-26/h4-10,29-30H,11-12H2,1-3H3/t26-/m0/s1

> <INCHI_KEY>
QFASAGFSZZZDBJ-SANMLTNESA-N

> <FORMULA>
C26H22N2O4

> <MOLECULAR_WEIGHT>
426.472

> <EXACT_MASS>
426.157957196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.2290202058756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3R)-11-hydroxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-3-yl]methyl}-7-methyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),3,5,7,9,11-hexaen-11-ol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
2.6513377838312895

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.528292429936194

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.234171573902673

> <JCHEM_PKA_STRONGEST_BASIC>
9.232903767627194

> <JCHEM_POLAR_SURFACE_AREA>
84.70000000000002

> <JCHEM_REFRACTIVITY>
120.7365

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R)-11-hydroxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-3-yl]methyl}-7-methyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),3,5,7,9,11-hexaen-11-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 59  0  0  0  0  0  0  0  0999 V2000
    1.3864    0.7596   -5.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232    0.3315   -3.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.7897   -2.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    0.3844   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    0.7960   -0.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.3516    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    0.7948    1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -0.5080    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603   -0.9186    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132   -0.4743   -1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -0.8704   -1.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.4925   -3.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -1.7094   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -2.0774    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -2.8786    0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -2.0973    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -3.1572    2.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.2971    3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6450    0.0439    2.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955    0.6384    3.1450 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836    1.8558    2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    2.5004    3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1484    2.5119    1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    1.8948    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346    2.4964   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    1.8356   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    2.4700   -1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    0.5728   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -0.0411    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    0.6215    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -1.3023    1.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -1.7657    0.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.4453   -5.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    1.8477   -5.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.3097   -5.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    1.4540   -3.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    1.4652   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    0.3976    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3308   -0.8494    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -1.9562   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -3.6626    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -3.4035    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -2.6803    3.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -3.7543    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -3.8346    3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536   -1.8721    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -1.0937    3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403    3.4394    3.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    2.7034    2.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.8456    4.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    3.4897    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500    3.4791   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.8686   -2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    0.0501   -0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 18 16  1  0
 21 22  1  0
 16 31  1  0
  4  5  2  0
 30 24  1  0
  5  6  1  0
 28 29  2  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 29 30  1  0
 25 26  2  0
 24 25  1  0
  9 32  1  0
 11 13  1  0
 13 14  2  0
 14 32  1  0
 10  4  1  0
 26 28  1  0
 30 19  2  0
 24 23  2  0
 23 21  1  0
 21 20  2  0
 20 19  1  0
 10 11  1  0
  4  3  1  0
  3  2  2  0
  2 12  1  0
 12 11  2  0
 29 31  1  0
  2  1  1  0
 15 14  1  0
 26 27  1  0
  6  7  1  0
 19 18  1  0
 16 17  1  0
 25 52  1  0
 28 54  1  0
 18 46  1  0
 18 47  1  0
 23 51  1  0
 27 53  1  0
 15 41  1  0
 15 42  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
  5 37  1  0
  8 39  1  0
 13 40  1  0
  3 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 38  1  0
 17 43  1  0
 17 44  1  0
 17 45  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       1.386   0.760  -5.027  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.623   0.332  -3.609  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.751   0.790  -2.924  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.957   0.384  -1.598  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.052   0.796  -0.818  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.181   0.352   0.499  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.256   0.795   1.214  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.245  -0.508   1.067  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.160  -0.919   0.299  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.013  -0.474  -1.017  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.919  -0.870  -1.772  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.703  -0.493  -3.051  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.087  -1.709  -1.134  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.092  -2.077   0.149  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.926  -2.879   0.918  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.845  -2.097   1.910  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.708  -3.157   2.631  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.100  -1.297   3.002  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.645   0.044   2.508  0.00  0.00           C+0
HETATM   20  N   UNK     0       0.396   0.638   3.145  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.784   1.856   2.697  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.950   2.500   3.384  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.148   2.512   1.645  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.936   1.895   1.010  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.635   2.496  -0.048  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.707   1.836  -0.641  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.354   2.470  -1.662  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.102   0.573  -0.211  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.401  -0.041   0.826  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.338   0.622   1.450  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.809  -1.302   1.177  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.240  -1.766   0.879  0.00  0.00           O+0
HETATM   33  H   UNK     0       2.221   0.445  -5.661  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.283   1.848  -5.080  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.470   0.310  -5.422  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.455   1.454  -3.416  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.805   1.465  -1.228  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.223   0.398   2.100  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.331  -0.849   2.094  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.973  -1.956  -1.705  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.385  -3.663   1.466  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.567  -3.404   0.196  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.449  -2.680   3.284  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.279  -3.754   1.909  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.097  -3.835   3.236  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.254  -1.872   3.395  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.775  -1.094   3.844  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.640   3.439   3.853  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.749   2.703   2.664  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.353   1.846   4.163  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.495   3.490   1.325  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.350   3.479  -0.415  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.026   1.869  -2.024  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.930   0.050  -0.677  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3   12    1                                                  
CONECT    3    4    2   36                                                  
CONECT    4    5   10    3                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   38                                                       
CONECT    8    6    9   39                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9    4   11                                                  
CONECT   11   13   10   12                                                  
CONECT   12    2   11                                                       
CONECT   13   11   14   40                                                  
CONECT   14   13   32   15                                                  
CONECT   15   16   14   41   42                                             
CONECT   16   15   18   31   17                                             
CONECT   17   16   43   44   45                                             
CONECT   18   16   19   46   47                                             
CONECT   19   30   20   18                                                  
CONECT   20   21   19                                                       
CONECT   21   22   23   20                                                  
CONECT   22   21   48   49   50                                             
CONECT   23   24   21   51                                                  
CONECT   24   30   25   23                                                  
CONECT   25   26   24   52                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26   53                                                       
CONECT   28   29   26   54                                                  
CONECT   29   28   30   31                                                  
CONECT   30   24   29   19                                                  
CONECT   31   16   29                                                       
CONECT   32    9   14                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   13                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

RDKit          3D

54 59  0  0  0  0  0  0  0  0999 V2000
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    3.3308   -0.8494    2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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  5 37  1  0
  8 39  1  0
 13 40  1  0
  3 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 38  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₂N₂O₄

Average Mass

426.4720 Da

Monoisotopic Mass

426.15796 Da

IUPAC Name

3-{[(3R)-11-hydroxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-3-yl]methyl}-7-methyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),3,5,7,9,11-hexaen-11-ol

Traditional Name

3-{[(3R)-11-hydroxy-3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5(13),6,8,10-pentaen-3-yl]methyl}-7-methyl-2-oxa-6-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),3,5,7,9,11-hexaen-11-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C([H])C(=NC3=C2C(O[C@@](C([H])([H])[H])(C([H])([H])C2=C([H])C4=NC(=C([H])C5=C([H])C(O[H])=C([H])C(O2)=C45)C([H])([H])[H])C3([H])[H])=C1[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H22N2O4/c1-13-4-15-6-17(29)8-22-24(15)20(27-13)10-19(31-22)11-26(3)12-21-25-16(5-14(2)28-21)7-18(30)9-23(25)32-26/h4-10,29-30H,11-12H2,1-3H3/t26-/m0/s1

InChI Key

QFASAGFSZZZDBJ-SANMLTNESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Senna siamea	JEOL database	Oshimi, S., et al, J. Nat. Prod. 72, 1899 (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	4.81	ALOGPS
logP	2.65	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.74 m³·mol⁻¹	ChemAxon
Polarizability	44.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Oshimi, S., et al. (2009). Oshimi, S., et al, J. Nat. Prod. 72, 1899 (2009). J. Nat. Prod..

Showing NP-Card for cassiarin E (NP0034887)

MOL for NP0034887 (cassiarin E)

3D MOL for NP0034887 (cassiarin E)

3D SDF for NP0034887 (cassiarin E)

3D-SDF for NP0034887 (cassiarin E)

PDB for NP0034887 (cassiarin E)

3D PDB for NP0034887 (cassiarin E)

SMILES for NP0034887 (cassiarin E)

INCHI for NP0034887 (cassiarin E)

Structure for NP0034887 (cassiarin E)

3D Structure for NP0034887 (cassiarin E)