NP-MRD: Showing NP-Card for andrographolactone (NP0038575)

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Record Information

Version

2.0

Created at

2021-06-20 21:13:47 UTC

Updated at

2021-06-30 00:11:26 UTC

NP-MRD ID

NP0038575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

andrographolactone

Provided By

JEOL Database JEOL Logo

Description

andrographolactone is found in Andrographis paniculata. andrographolactone was first documented in 2009 (Wang, G.-C., et al.). Based on a literature review very few articles have been published on 3-(2-{2,4,8-trimethyl-6,7-dihydro-5H-benzo[7]annulen-3-yl}ethyl)-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123133D          

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M  END

     RDKit          3D

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  Mrv1652306202123133D          

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 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=O)OC1([H])[H])C([H])([H])C([H])([H])C1=C(C2=C(C([H])=C1C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O2/c1-13-5-4-6-19-15(3)18(14(2)12-17(19)11-13)8-7-16-9-10-22-20(16)21/h9,11-12H,4-8,10H2,1-3H3

> <INCHI_KEY>
AZVREFBOZWOSCN-UHFFFAOYSA-N

> <FORMULA>
C20H24O2

> <MOLECULAR_WEIGHT>
296.41

> <EXACT_MASS>
296.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34514309101048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{2,4,8-trimethyl-6,7-dihydro-5H-benzo[7]annulen-3-yl}ethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.8429126453333335

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.391650407141181

> <JCHEM_PKA_STRONGEST_BASIC>
-6.87236814707299

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
92.4657

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{1,3,6-trimethyl-8,9-dihydro-7H-benzo[7]annulen-2-yl}ethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.4550    0.7132   -4.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.4402   -3.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.7315   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -1.2746   -1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -2.2477   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -2.8993    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -3.9282    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -2.5880    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -3.2424    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -2.2830    3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.7746    3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.5815    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -0.5379    3.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -1.8281    4.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -2.5746    4.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -3.7232    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.6462   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3508    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -0.9570   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.1212   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.4405   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.5772   -3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    1.6062   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.8783   -5.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1144   -5.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.4253   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -2.5066   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -3.6384    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -4.0375    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -4.9097    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -4.1058    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -3.6823    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -1.4323    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.8077    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.2420    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.2246    4.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.3769    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.3498    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.0568    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.4222   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    0.3247   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.2226   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.2670   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    1.5774   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    2.4923   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    1.7451   -4.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  1  0
 11 12  2  0
 19  4  2  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
 19 20  1  0
  6  8  1  0
 12 13  1  0
  8 17  2  0
 17 19  1  0
  3  2  2  0
  8  9  1  0
 13 14  1  0
  9 10  1  0
 10 11  1  0
 20 21  1  0
  6  7  1  0
 14 15  1  0
  2  1  1  0
  2 22  1  0
 17 18  1  0
 21 22  1  0
 15 16  2  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
  3 26  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
  5 27  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 18 38  1  0
 18 39  1  0
 18 40  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      -1.455   0.713  -4.888  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.694   0.440  -3.609  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.882  -0.732  -2.972  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.297  -1.275  -1.728  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.069  -2.248  -1.075  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.637  -2.899   0.089  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.557  -3.928   0.695  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.629  -2.588   0.629  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.075  -3.242   1.933  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.100  -2.283   3.136  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.242  -1.775   3.527  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.800  -0.582   3.332  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.156  -0.538   3.905  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.336  -1.828   4.486  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.216  -2.575   4.276  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.051  -3.723   4.644  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.457  -1.646  -0.050  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.860  -1.351   0.440  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.971  -0.957  -1.207  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.800   0.121  -1.879  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.037   1.440  -1.944  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.215   1.577  -3.218  0.00  0.00           C+0
HETATM   23  H   UNK     0      -2.079   1.606  -4.774  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.757   0.878  -5.716  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.114  -0.114  -5.172  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.588  -1.425  -3.432  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.047  -2.507  -1.481  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.849  -3.638   1.707  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.481  -4.037   0.116  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.073  -4.910   0.711  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.450  -4.106   2.182  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.069  -3.682   1.786  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.762  -1.432   2.939  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.542  -2.808   3.992  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.339   0.242   2.807  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.248   0.225   4.683  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.920  -0.377   3.138  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.899  -0.350   0.882  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.225  -2.057   1.187  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.574  -1.422  -0.388  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.720   0.325  -1.326  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.120  -0.223  -2.870  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.759   2.267  -1.931  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.399   1.577  -1.061  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.386   2.492  -3.133  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.913   1.745  -4.050  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    3    1   22                                                  
CONECT    3    4    2   26                                                  
CONECT    4   19    3    5                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   28   29   30                                             
CONECT    8    6   17    9                                                  
CONECT    9    8   10   31   32                                             
CONECT   10    9   11   33   34                                             
CONECT   11   15   12   10                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   36   37                                             
CONECT   14   13   15                                                       
CONECT   15   11   14   16                                                  
CONECT   16   15                                                            
CONECT   17    8   19   18                                                  
CONECT   18   17   38   39   40                                             
CONECT   19    4   20   17                                                  
CONECT   20   19   21   41   42                                             
CONECT   21   20   22   43   44                                             
CONECT   22    2   21   45   46                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    5                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -1.4550    0.7132   -4.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.4402   -3.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.7315   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -1.2746   -1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -2.2477   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -2.8993    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -3.9282    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -2.5880    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -3.2424    1.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -2.2830    3.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.7746    3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004   -0.5815    3.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -0.5379    3.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -1.8281    4.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -2.5746    4.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -3.7232    4.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.6462   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.3508    0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -0.9570   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    0.1212   -1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    1.4405   -1.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    1.5772   -3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785    1.6062   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    0.8783   -5.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -0.1144   -5.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -1.4253   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469   -2.5066   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -3.6384    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -4.0375    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729   -4.9097    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -4.1058    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -3.6823    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -1.4323    2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -2.8077    3.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.2420    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.2246    4.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -0.3769    3.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -0.3498    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249   -2.0568    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735   -1.4222   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7201    0.3247   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -0.2226   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    2.2670   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3994    1.5774   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    2.4923   -3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    1.7451   -4.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  1  0
 11 12  2  0
 19  4  2  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
 19 20  1  0
  6  8  1  0
 12 13  1  0
  8 17  2  0
 17 19  1  0
  3  2  2  0
  8  9  1  0
 13 14  1  0
  9 10  1  0
 10 11  1  0
 20 21  1  0
  6  7  1  0
 14 15  1  0
  2  1  1  0
  2 22  1  0
 17 18  1  0
 21 22  1  0
 15 16  2  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
  3 26  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
  5 27  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
  7 28  1  0
  7 29  1  0
  7 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₂

Average Mass

296.4100 Da

Monoisotopic Mass

296.17763 Da

IUPAC Name

3-(2-{2,4,8-trimethyl-6,7-dihydro-5H-benzo[7]annulen-3-yl}ethyl)-2,5-dihydrofuran-2-one

Traditional Name

3-(2-{1,3,6-trimethyl-8,9-dihydro-7H-benzo[7]annulen-2-yl}ethyl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(=O)OC1([H])[H])C([H])([H])C([H])([H])C1=C(C2=C(C([H])=C1C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O2/c1-13-5-4-6-19-15(3)18(14(2)12-17(19)11-13)8-7-16-9-10-22-20(16)21/h9,11-12H,4-8,10H2,1-3H3

InChI Key

AZVREFBOZWOSCN-UHFFFAOYSA-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
Andrographis paniculata	JEOL database	Wang, G.-C., et al, Tetrahedron Lett. 50, 4824 (2009)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

Benzenoid
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.8	ALOGPS
logP	5.84	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	92.47 m³·mol⁻¹	ChemAxon
Polarizability	34.35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28286743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44206466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, G.-C., et al. (2009). Wang, G.-C., et al, Tetrahedron Lett. 50, 4824 (2009). Tetrahedron Lett.

Showing NP-Card for andrographolactone (NP0038575)

MOL for NP0038575 (andrographolactone)

3D MOL for NP0038575 (andrographolactone)

3D SDF for NP0038575 (andrographolactone)

3D-SDF for NP0038575 (andrographolactone)

PDB for NP0038575 (andrographolactone)

3D PDB for NP0038575 (andrographolactone)

SMILES for NP0038575 (andrographolactone)

INCHI for NP0038575 (andrographolactone)

Structure for NP0038575 (andrographolactone)

3D Structure for NP0038575 (andrographolactone)