NP-MRD: Showing NP-Card for toddaliopsin B (NP0031315)

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Record Information

Version

2.0

Created at

2021-06-19 22:25:52 UTC

Updated at

2021-06-29 23:59:48 UTC

NP-MRD ID

NP0031315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

toddaliopsin B

Provided By

JEOL Database JEOL Logo

Description

toddaliopsin B is found in Toddaliopsis bremekampii. toddaliopsin B was first documented in 2005 (Naidoo, D., et al.). Based on a literature review very few articles have been published on (1,2,3-trimethoxy-9-oxo-9,10-dihydroacridin-10-yl)methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100253D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100253D          

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M  END
> <DATABASE_ID>
NP0031315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(=O)C3=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3N(C2=C1[H])C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6/c1-11(21)26-10-20-13-8-6-5-7-12(13)17(22)16-14(20)9-15(23-2)18(24-3)19(16)25-4/h5-9H,10H2,1-4H3

> <INCHI_KEY>
YMFPNVLLKUBOIG-UHFFFAOYSA-N

> <FORMULA>
C19H19NO6

> <MOLECULAR_WEIGHT>
357.362

> <EXACT_MASS>
357.121237336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.15309296032973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,2,3-trimethoxy-9-oxo-9,10-dihydroacridin-10-yl)methyl acetate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.5110654219999997

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.12853533197428635

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
93.60130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1,2,3-trimethoxy-9-oxoacridin-10-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.7816   -2.9668    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -1.5477   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.9383   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -1.5896   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.9027   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    0.4891   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.1534    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    2.5142    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    2.8338    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.4413    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.0912    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    1.6116   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.2191   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    2.3570    0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    0.5398   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.2915   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.6748   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.6862   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -1.4328   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -0.8414   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.5521   -0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -3.0209   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -3.5604   -1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -4.9158   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -5.4070   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -5.6385   -0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -3.3365    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177   -3.2741    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -3.4109   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.6444   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    2.3015    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.6203    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    3.9073    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961    2.3646   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013    2.0970   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4609    0.8127   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.3586   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    1.2559   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.1726   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.4854   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -3.4139    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -3.3645   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -5.0603   -3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -5.0533   -3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -6.5007   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 17 18  2  0
  3 10  2  0
 18 19  1  0
 19 20  2  0
 13 14  2  0
  5 21  1  0
  7  8  1  0
  6 13  1  0
 10 11  1  0
 13 15  1  0
  3  2  1  0
 20 21  1  0
  8  9  1  0
 10  7  1  0
 11 12  1  0
  7  6  2  0
  2  1  1  0
 20 15  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 15 16  2  0
 23 24  1  0
  4  3  1  0
 24 25  1  0
 16 17  1  0
 24 26  2  0
  4 30  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 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      -5.782  -2.967   0.031  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.756  -1.548  -0.042  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.528  -0.938  -0.058  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.318  -1.590  -0.324  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.084  -0.903  -0.334  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.102   0.489  -0.084  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.311   1.153   0.185  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.354   2.514   0.363  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.381   2.834   1.755  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.517   0.441   0.168  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.700   1.091   0.436  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.253   1.612  -0.773  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.805   1.219  -0.109  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.678   2.357   0.330  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.380   0.540  -0.676  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.535   1.292  -0.943  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.656   0.675  -1.486  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.619  -0.686  -1.766  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.465  -1.433  -1.491  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.323  -0.841  -0.922  0.00  0.00           C+0
HETATM   21  N   UNK     0      -0.856  -1.552  -0.614  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.794  -3.021  -0.562  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.105  -3.560  -1.847  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.120  -4.916  -1.869  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.439  -5.407  -3.247  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.909  -5.638  -0.906  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.181  -3.337   0.869  0.00  0.00           H+0
HETATM   28  H   UNK     0      -6.818  -3.274   0.203  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.456  -3.411  -0.915  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.343  -2.644  -0.569  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.604   2.301   2.314  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.365   2.620   2.184  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.196   3.907   1.854  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.596   2.365  -1.222  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.201   2.097  -0.525  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.461   0.813  -1.494  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.554   2.359  -0.730  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.550   1.256  -1.697  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.486  -1.173  -2.205  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.486  -2.485  -1.757  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.484  -3.414   0.197  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.198  -3.365  -0.240  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.433  -5.060  -3.543  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.682  -5.053  -3.952  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.435  -6.501  -3.252  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3   10    2    4                                                  
CONECT    4    5    3   30                                                  
CONECT    5    4   21    6                                                  
CONECT    6   13    7    5                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   31   32   33                                             
CONECT   10    3   11    7                                                  
CONECT   11   10   12                                                       
CONECT   12   11   34   35   36                                             
CONECT   13   14    6   15                                                  
CONECT   14   13                                                            
CONECT   15   13   20   16                                                  
CONECT   16   15   17   37                                                  
CONECT   17   18   16   38                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   40                                                  
CONECT   20   19   21   15                                                  
CONECT   21    5   20   22                                                  
CONECT   22   21   23   41   42                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   43   44   45                                             
CONECT   26   24                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
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
   -5.7816   -2.9668    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558   -1.5477   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.9383   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -1.5896   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.9027   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021    0.4891   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113    1.1534    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    2.5142    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    2.8338    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.4413    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    1.0912    0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    1.6116   -0.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.2191   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779    2.3570    0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    0.5398   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    1.2915   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.6748   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.6862   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -1.4328   -1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -0.8414   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564   -1.5521   -0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -3.0209   -0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048   -3.5604   -1.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -4.9158   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -5.4070   -3.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9086   -5.6385   -0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808   -3.3365    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8177   -3.2741    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -3.4109   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -2.6444   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    2.3015    2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3655    2.6203    2.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    3.9073    1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961    2.3646   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2013    2.0970   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4609    0.8127   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    2.3586   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    1.2559   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.1726   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -2.4854   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -3.4139    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1984   -3.3645   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -5.0603   -3.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -5.0533   -3.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -6.5007   -3.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0
 17 18  2  0
  3 10  2  0
 18 19  1  0
 19 20  2  0
 13 14  2  0
  5 21  1  0
  7  8  1  0
  6 13  1  0
 10 11  1  0
 13 15  1  0
  3  2  1  0
 20 21  1  0
  8  9  1  0
 10  7  1  0
 11 12  1  0
  7  6  2  0
  2  1  1  0
 20 15  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 15 16  2  0
 23 24  1  0
  4  3  1  0
 24 25  1  0
 16 17  1  0
 24 26  2  0
  4 30  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 22 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1,2,3-Trimethoxy-9-oxo-9,10-dihydroacridin-10-yl)methyl acetic acid	Generator

Chemical Formula

C₁₉H₁₉NO₆

Average Mass

357.3620 Da

Monoisotopic Mass

357.12124 Da

IUPAC Name

(1,2,3-trimethoxy-9-oxo-9,10-dihydroacridin-10-yl)methyl acetate

Traditional Name

(1,2,3-trimethoxy-9-oxoacridin-10-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C2C(=O)C3=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3N(C2=C1[H])C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C19H19NO6/c1-11(21)26-10-20-13-8-6-5-7-12(13)17(22)16-14(20)9-15(23-2)18(24-3)19(16)25-4/h5-9H,10H2,1-4H3

InChI Key

YMFPNVLLKUBOIG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Toddaliopsis bremekampii	JEOL database	Naidoo, D., et al, Phytochemistry 66, 1724 (2005)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Dihydroquinolone
Dihydroquinoline
Anisole
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Vinylogous amide
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.38	ALOGPS
logP	2.51	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	74.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.6 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00035416

Chemspider ID

9690756

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11515966

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Naidoo, D., et al. (2005). Naidoo, D., et al, Phytochemistry 66, 1724 (2005) . Phytochem..

Showing NP-Card for toddaliopsin B (NP0031315)

MOL for NP0031315 (toddaliopsin B)

3D MOL for NP0031315 (toddaliopsin B)

3D SDF for NP0031315 (toddaliopsin B)

3D-SDF for NP0031315 (toddaliopsin B)

PDB for NP0031315 (toddaliopsin B)

3D PDB for NP0031315 (toddaliopsin B)

SMILES for NP0031315 (toddaliopsin B)

INCHI for NP0031315 (toddaliopsin B)

Structure for NP0031315 (toddaliopsin B)

3D Structure for NP0031315 (toddaliopsin B)