NP-MRD: Showing NP-Card for alisolide (NP0025272)

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Record Information

Version

2.0

Created at

2021-06-19 17:26:21 UTC

Updated at

2021-06-29 23:50:07 UTC

NP-MRD ID

NP0025272

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alisolide

Provided By

JEOL Database JEOL Logo

Description

alisolide is found in Alisma plantago-aquatica and Alisma orientale. alisolide was first documented in 2008 (Zhao, M., et al.). Based on a literature review very few articles have been published on CHEMBL4571467.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119263D          

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M  END


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M  END
> <DATABASE_ID>
NP0025272

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]3(OC(=O)C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C1=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3/t15-,17+,21+,23+,24+,25+,26+/m1/s1

> <INCHI_KEY>
TUVXZFRJBJGPCX-CVLYPPSVSA-N

> <FORMULA>
C26H36O4

> <MOLECULAR_WEIGHT>
412.57

> <EXACT_MASS>
412.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25702208388269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2S,2'S,3R,7'R,10'S,11'R)-2',3,6',6',10',11'-hexamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-15'-ene-5,5',17'-trione

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.798090369000001

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.991926501221254

> <JCHEM_PKA_STRONGEST_BASIC>
-6.13058015483803

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
115.05569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,3R,7'R,10'S,11'R)-2',3,6',6',10',11'-hexamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-15'-ene-5,5',17'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.882   0.959  -4.598  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.225   2.024  -3.734  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.188   3.084  -3.240  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.501   3.582  -2.005  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.767   4.618  -1.419  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.544   2.698  -1.598  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.548   1.542  -2.452  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.913   1.128  -2.686  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.245   0.213  -1.505  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.037  -0.616  -1.286  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.082  -1.747  -2.357  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.125   0.387  -1.650  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.378   0.283  -1.177  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.771  -0.817  -0.253  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.969  -0.940  -0.004  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.689  -1.776   0.287  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.058  -2.526   1.638  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.945  -3.736   1.210  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.897  -1.683   2.639  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.769  -2.114   4.106  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.311  -3.551   4.278  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.932  -4.329   5.003  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.994  -3.949   3.592  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.010  -5.440   3.213  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.119  -3.757   4.647  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.756  -2.979   2.391  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.329  -3.398   1.397  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.834  -2.189   0.595  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.256  -1.136   0.207  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.145   0.059   1.212  0.00  0.00           C+0
HETATM   31  H   UNK     0       2.304   1.412  -5.502  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.153   0.206  -4.914  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.698   0.448  -4.078  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.473   2.535  -4.353  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.171   2.685  -2.975  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.295   3.891  -3.970  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.035   0.586  -3.631  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.593   1.987  -2.704  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.119  -0.412  -1.717  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.500   0.843  -0.649  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.044  -1.357  -3.373  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.036  -2.281  -2.373  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.714  -2.483  -2.218  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.160   1.003  -1.385  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.683  -2.577  -0.465  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.370  -4.474   0.642  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.773  -3.415   0.568  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.412  -4.244   2.058  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.960  -1.726   2.369  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.626  -0.623   2.578  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.731  -1.981   4.615  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.046  -1.475   4.626  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.067  -5.750   2.751  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.819  -5.699   2.529  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.150  -6.068   4.101  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.104  -4.018   4.247  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.059  -4.386   5.528  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.163  -2.722   5.003  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.352  -2.080   2.871  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.052  -4.161   0.709  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.187  -3.845   1.912  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.363  -2.579  -0.279  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.620  -1.697   1.183  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.773   0.910   0.935  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.434  -0.206   2.229  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.883   0.428   1.289  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    7    1   34                                             
CONECT    3    4    2   35   36                                             
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    2    6    8   12                                             
CONECT    8    9    7   37   38                                             
CONECT    9   10    8   39   40                                             
CONECT   10   29   11   12    9                                             
CONECT   11   10   41   42   43                                             
CONECT   12   13   10    7                                                  
CONECT   13   12   14   44                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   45   29   14   17                                             
CONECT   17   26   19   16   18                                             
CONECT   18   17   46   47   48                                             
CONECT   19   20   17   49   50                                             
CONECT   20   19   21   51   52                                             
CONECT   21   23   22   20                                                  
CONECT   22   21                                                            
CONECT   23   25   21   24   26                                             
CONECT   24   23   53   54   55                                             
CONECT   25   23   56   57   58                                             
CONECT   26   17   59   27   23                                             
CONECT   27   26   28   60   61                                             
CONECT   28   27   29   62   63                                             
CONECT   29   16   10   30   28                                             
CONECT   30   29   64   65   66                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   16                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
    1.8818    0.9587   -4.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.0236   -3.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1885    3.0842   -3.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    3.5822   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    4.6181   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    2.6984   -1.5981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    1.5423   -2.4522 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9131    1.1276   -2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    0.2133   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.6162   -1.2859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0822   -1.7467   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253    0.3871   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.2832   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.8165   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685   -0.9402   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.7756    0.2865 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0581   -2.5262    1.6376 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9448   -3.7356    1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.6828    2.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -2.1144    4.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -3.5511    4.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -4.3287    5.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -3.9494    3.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0100   -5.4399    3.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -3.7575    4.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -2.9795    2.3907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3287   -3.3977    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -2.1889    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -1.1364    0.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1449    0.0587    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.4119   -5.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    0.2064   -4.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6977    0.4482   -4.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    2.5355   -4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    2.6850   -2.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    3.8913   -3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    0.5856   -3.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    1.9866   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.4123   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002    0.8427   -0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -1.3570   -3.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -2.2812   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.4827   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    1.0026   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -2.5769   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -4.4742    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -3.4154    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -4.2435    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -1.7261    2.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.6228    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305   -1.9809    4.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.4752    4.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -5.7498    2.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -5.6987    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -6.0684    4.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -4.0181    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -4.3859    5.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -2.7218    5.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.0804    2.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519   -4.1614    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867   -3.8446    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -2.5788   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.6969    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    0.9099    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.2058    2.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8828    0.4282    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 25  1  1
 19 20  1  0
 16 45  1  6
 21 23  1  0
 21 22  2  0
 16 29  1  0
 17 26  1  0
  4  3  1  0
  3  2  1  0
 16 14  1  0
 29 10  1  0
 12 13  2  0
 13 14  1  0
  2  7  1  0
 26 59  1  1
 26 27  1  0
 10 11  1  6
 27 28  1  0
 29 30  1  1
 28 29  1  0
 20 21  1  0
 12 10  1  0
 19 17  1  0
 16 17  1  0
  7  6  1  1
 17 18  1  6
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 12  1  0
 14 15  2  0
 23 24  1  0
  2  1  1  0
  6  4  1  0
  4  5  2  0
 26 23  1  0
  3 35  1  0
  3 36  1  0
  2 34  1  6
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 13 44  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
  9 39  1  0
  9 40  1  0
  8 37  1  0
  8 38  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₄

Average Mass

412.5700 Da

Monoisotopic Mass

412.26136 Da

IUPAC Name

(1'S,2S,2'S,3R,7'R,10'S,11'R)-2',3,6',6',10',11'-hexamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-15'-ene-5,5',17'-trione

Traditional Name

(1'S,2S,2'S,3R,7'R,10'S,11'R)-2',3,6',6',10',11'-hexamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-15'-ene-5,5',17'-trione

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]3(OC(=O)C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C(=O)C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C1=O)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H36O4/c1-15-13-20(29)30-26(15)12-11-24(5)18(26)14-16(27)21-23(4)9-8-19(28)22(2,3)17(23)7-10-25(21,24)6/h14-15,17,21H,7-13H2,1-6H3/t15-,17+,21+,23+,24+,25+,26+/m1/s1

InChI Key

TUVXZFRJBJGPCX-CVLYPPSVSA-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
Alisma plantago-aquatica	LOTUS Database	35616633
Alisma plantago-aquatica subsp. Orientale	JEOL database	Zhao, M., et al, Phytochem. 69, 527 (2008)

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	4.11	ALOGPS
logP	4.8	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	19.99	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	115.06 m³·mol⁻¹	ChemAxon
Polarizability	46.26 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284872

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155562422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, M., et al. (2008). Zhao, M., et al, Phytochem. 69, 527 (2008). Phytochem..

Showing NP-Card for alisolide (NP0025272)

MOL for NP0025272 (alisolide)

3D MOL for NP0025272 (alisolide)

3D SDF for NP0025272 (alisolide)

3D-SDF for NP0025272 (alisolide)

PDB for NP0025272 (alisolide)

3D PDB for NP0025272 (alisolide)

SMILES for NP0025272 (alisolide)

INCHI for NP0025272 (alisolide)

Structure for NP0025272 (alisolide)

3D Structure for NP0025272 (alisolide)