NP-MRD: Showing NP-Card for plumbagine G (NP0043550)

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Record Information

Version

2.0

Created at

2021-06-21 00:55:40 UTC

Updated at

2021-06-30 00:19:17 UTC

NP-MRD ID

NP0043550

Secondary Accession Numbers

None

Natural Product Identification

Common Name

plumbagine G

Provided By

JEOL Database JEOL Logo

Description

plumbagine G is found in Plumbago zeylanica. plumbagine G was first documented in 2013 (Cong, H. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102553D          

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M  END

     RDKit          3D

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 21 47  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  6  0  0  0
  9 33  1  0  0  0  0
  4 29  1  1  0  0  0
  3 28  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043550

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O6/c1-8-4-10(24-14(8)23)5-11(13(21)22)12-7-18(15(16)17-12)6-9(20)2-3-19/h4,9-12,19-20H,2-3,5-7H2,1H3,(H2,16,17)(H,21,22)/t9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
KBSNGYTTYONWMP-KXNHARMFSA-N

> <FORMULA>
C15H23N3O6

> <MOLECULAR_WEIGHT>
341.364

> <EXACT_MASS>
341.158685473

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97338438331158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4R)-1-[(2R)-2,4-dihydroxybutyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propanoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-2.660590458129191

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.246668911489383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677990157222672

> <JCHEM_PKA_STRONGEST_BASIC>
11.454078165908907

> <JCHEM_POLAR_SURFACE_AREA>
143.18

> <JCHEM_REFRACTIVITY>
94.4257

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4R)-1-[(2R)-2,4-dihydroxybutyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -0.8343    3.8229   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    3.4649   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.1590   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    2.8718    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3544    1.4971    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.2710   -0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1764    0.1120   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.2225   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.3677   -2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.0368    0.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5999   -2.2723   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.5761   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -3.5948   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -4.8478   -0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3749   -4.5978   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -5.4306    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -6.7218    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -7.2762    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.8777    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -2.0267    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.0125    0.8688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    3.0066   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    3.3762   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    3.5702   -2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    3.8242   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    3.1061   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    4.8212   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.1369   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    3.6472    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.3983    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    1.4995    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.4024   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.3571   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.2159    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -3.1120   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -2.0773   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -3.1504   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -3.9063   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -5.6056   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -3.6693   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -4.7218    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -5.6144   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -7.4556   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -6.5379    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -8.0490    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -1.3647    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.4555    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 14 16  1  0
 13 12  1  0
  5  6  1  0
  6 10  1  0
 19 21  1  0
  6  7  1  0
 17 18  1  0
  7  9  1  0
  7  8  2  0
 10 11  1  0
  5  4  1  0
  4  3  1  0
 11 12  1  0
 12 19  1  0
 14 15  1  0
 19 20  2  3
  3  2  2  0
  2 23  1  0
 23 22  1  0
  4 22  1  0
 10 21  1  0
 23 24  2  0
 16 17  1  0
  2  1  1  0
 14 39  1  6
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 15 40  1  0
 13 37  1  0
 13 38  1  0
 11 35  1  0
 11 36  1  0
 20 46  1  0
 10 34  1  1
 21 47  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  9 33  1  0
  4 29  1  1
  3 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.834   3.823  -3.583  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.379   3.465  -2.224  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.074   3.159  -1.129  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.169   2.872   0.005  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.354   1.497   0.664  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.246   0.271  -0.269  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.176   0.112  -0.745  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.128  -0.223  -0.060  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.313   0.368  -2.057  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.622  -1.037   0.451  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.600  -2.272  -0.497  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.018  -2.576  -0.661  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.454  -3.595  -1.602  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.060  -4.848  -0.930  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.375  -4.598  -0.428  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.181  -5.431   0.177  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.758  -6.722   0.740  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.823  -7.276   1.661  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.815  -1.878   0.192  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.075  -2.027   0.350  0.00  0.00           N+0
HETATM   21  N   UNK     0      -2.024  -1.012   0.869  0.00  0.00           N+0
HETATM   22  O   UNK     0       1.139   3.007  -0.552  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.040   3.376  -1.861  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.980   3.570  -2.610  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.927   3.824  -3.650  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.453   3.106  -4.317  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.479   4.821  -3.857  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.152   3.137  -1.065  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.283   3.647   0.772  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.398   1.398   1.459  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.335   1.500   1.154  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.909   0.402  -1.134  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.280   0.357  -2.230  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.027  -1.216   1.316  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.091  -3.112  -0.012  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.120  -2.077  -1.461  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.195  -3.150  -2.278  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.603  -3.906  -2.220  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.185  -5.606  -1.713  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.372  -3.669  -0.087  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.079  -4.722   1.008  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.168  -5.614  -0.202  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.931  -7.456  -0.053  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.699  -6.538   1.269  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.256  -8.049   2.063  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.392  -1.365   1.062  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.350  -0.456   1.642  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3   23    1                                                  
CONECT    3    4    2   28                                                  
CONECT    4    5    3   22   29                                             
CONECT    5    6    4   30   31                                             
CONECT    6    5   10    7   32                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   33                                                       
CONECT   10    6   11   21   34                                             
CONECT   11   10   12   35   36                                             
CONECT   12   13   11   19                                                  
CONECT   13   14   12   37   38                                             
CONECT   14   13   16   15   39                                             
CONECT   15   14   40                                                       
CONECT   16   14   17   41   42                                             
CONECT   17   18   16   43   44                                             
CONECT   18   17   45                                                       
CONECT   19   21   12   20                                                  
CONECT   20   19   46                                                       
CONECT   21   19   10   47                                                  
CONECT   22   23    4                                                       
CONECT   23    2   22   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -0.8343    3.8229   -3.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    3.4649   -2.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    3.1590   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    2.8718    0.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3544    1.4971    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    0.2710   -0.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1764    0.1120   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279   -0.2225   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    0.3677   -2.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224   -1.0368    0.4506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5999   -2.2723   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.5761   -0.6606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -3.5948   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -4.8478   -0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3749   -4.5978   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -5.4306    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -6.7218    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235   -7.2762    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.8777    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0748   -2.0267    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.0125    0.8688 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    3.0066   -0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    3.3762   -1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    3.5702   -2.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    3.8242   -3.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    3.1061   -4.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    4.8212   -3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    3.1369   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    3.6472    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.3983    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    1.4995    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.4024   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.3571   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.2159    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -3.1120   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -2.0773   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -3.1504   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -3.9063   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -5.6056   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722   -3.6693   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0787   -4.7218    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -5.6144   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -7.4556   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -6.5379    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2563   -8.0490    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -1.3647    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3504   -0.4555    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 14 16  1  0
 13 12  1  0
  5  6  1  0
  6 10  1  0
 19 21  1  0
  6  7  1  0
 17 18  1  0
  7  9  1  0
  7  8  2  0
 10 11  1  0
  5  4  1  0
  4  3  1  0
 11 12  1  0
 12 19  1  0
 14 15  1  0
 19 20  2  3
  3  2  2  0
  2 23  1  0
 23 22  1  0
  4 22  1  0
 10 21  1  0
 23 24  2  0
 16 17  1  0
  2  1  1  0
 14 39  1  6
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 15 40  1  0
 13 37  1  0
 13 38  1  0
 11 35  1  0
 11 36  1  0
 20 46  1  0
 10 34  1  1
 21 47  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  9 33  1  0
  4 29  1  1
  3 28  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₃N₃O₆

Average Mass

341.3640 Da

Monoisotopic Mass

341.15869 Da

IUPAC Name

(2R)-2-[(4R)-1-[(2R)-2,4-dihydroxybutyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propanoic acid

Traditional Name

(2R)-2-[(4R)-1-[(2R)-2,4-dihydroxybutyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[H])C1([H])[H]

InChI Identifier

InChI=1S/C15H23N3O6/c1-8-4-10(24-14(8)23)5-11(13(21)22)12-7-18(15(16)17-12)6-9(20)2-3-19/h4,9-12,19-20H,2-3,5-7H2,1H3,(H2,16,17)(H,21,22)/t9-,10+,11-,12+/m1/s1

InChI Key

KBSNGYTTYONWMP-KXNHARMFSA-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
Plumbago zeylanica	JEOL database	Cong, H. -J., et al, J. Nat. Prod. 76, 1351 (2013)

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	-1.2	ALOGPS
logP	-2.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	11.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	143.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.43 m³·mol⁻¹	ChemAxon
Polarizability	33.97 Å³	ChemAxon
Number of Rings	2	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

Cong, H. -J., et al. (2013). Cong, H. -J., et al, J. Nat. Prod. 76, 1351 (2013). J. Nat. Prod..

Showing NP-Card for plumbagine G (NP0043550)

MOL for NP0043550 (plumbagine G)

3D MOL for NP0043550 (plumbagine G)

3D SDF for NP0043550 (plumbagine G)

3D-SDF for NP0043550 (plumbagine G)

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3D PDB for NP0043550 (plumbagine G)

SMILES for NP0043550 (plumbagine G)

INCHI for NP0043550 (plumbagine G)

Structure for NP0043550 (plumbagine G)

3D Structure for NP0043550 (plumbagine G)