NP-MRD: Showing NP-Card for 8beta-propionylinusoniolide (NP0035348)

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Record Information

Version

2.0

Created at

2021-06-20 18:49:07 UTC

Updated at

2021-06-30 00:06:16 UTC

NP-MRD ID

NP0035348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8beta-propionylinusoniolide

Provided By

JEOL Database JEOL Logo

Description

8beta-propionylinusoniolide is found in Inula lineariifolia. 8beta-propionylinusoniolide was first documented in 2010 (Nie, L. -Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120493D          

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M  END

     RDKit          3D

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  6 26  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C(=O)O[C@@]2([H])C([H])=C(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-5-16(20)22-14-8-10(2)13(7-6-11(3)19)9-15-17(14)12(4)18(21)23-15/h9-10,14-15,17H,4-8H2,1-3H3/t10-,14-,15-,17-/m0/s1

> <INCHI_KEY>
UWHSSEZSYDEGAH-JPRDPHSJSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.385

> <EXACT_MASS>
320.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.083997631044724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4S,6S,8aS)-6-methyl-3-methylidene-2-oxo-7-(3-oxobutyl)-2H,3H,3aH,4H,5H,6H,8aH-cyclohepta[b]furan-4-yl propanoate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.583060678

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.595418991219226

> <JCHEM_PKA_STRONGEST_BASIC>
-6.559993424502581

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
85.06099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4S,6S,8aS)-6-methyl-3-methylidene-2-oxo-7-(3-oxobutyl)-3aH,4H,5H,6H,8aH-cyclohepta[b]furan-4-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    2.4332   -4.8521   -2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -3.7230   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -2.7868   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.8347   -2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.8392   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -2.2641   -0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9704   -1.0395    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.9114    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.4640    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    0.6434    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.0216    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.3418    3.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    2.8381    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -2.0389    0.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1555   -1.9903   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -3.4475    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -4.1069   -0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7764   -5.1699    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -6.3800    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -6.6201   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -7.3646    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -8.7403    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -3.1503   -1.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3900   -5.1242   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -5.5253   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -2.7947    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.1558    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.6293   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    1.2475    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.5130    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.0930    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    3.3561    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.2812    4.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    1.6375    4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -1.8625    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -1.0616   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -2.0507   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -2.8177   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -3.4285    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -4.1189    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -4.5285   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -6.9825    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -7.4398    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -9.1501   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -9.4318    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -8.6977    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -2.5215   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  1  0
 11 12  1  0
  6 23  1  0
  7  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 17 23  1  0
 23  2  1  0
  2  3  1  0
  3  5  1  0
  6  5  1  0
  7  8  2  0
  3  4  2  0
  2  1  2  3
 17 18  1  0
 23 47  1  6
 14 16  1  0
 18 19  1  0
 14 15  1  0
 19 21  1  0
 16 17  1  0
 21 22  1  0
 11 13  2  0
 19 20  2  0
 14 35  1  1
 16 39  1  0
 16 40  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 17 41  1  6
 15 36  1  0
 15 37  1  0
 15 38  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  6 26  1  1
  1 24  1  0
  1 25  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  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       2.433  -4.852  -2.683  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.298  -3.723  -1.977  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.423  -2.787  -1.747  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.521  -2.835  -2.269  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.001  -1.839  -0.866  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.771  -2.264  -0.260  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.970  -1.040   0.090  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.372  -0.911   0.176  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.952   0.464   0.488  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.251   0.643   1.976  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.806   2.022   2.281  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.027   2.342   3.736  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.080   2.838   1.403  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.398  -2.039   0.035  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.155  -1.990  -1.296  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.860  -3.447   0.346  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.073  -4.107  -0.685  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.776  -5.170   0.007  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.149  -6.380   0.060  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.950  -6.620  -0.417  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.025  -7.365   0.795  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.389  -8.740   0.881  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.102  -3.150  -1.295  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.390  -5.124  -3.123  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.599  -5.525  -2.851  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.038  -2.795   0.663  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.585  -0.156   0.272  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.859   0.629  -0.105  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.254   1.248   0.163  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.333   0.513   2.560  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.986  -0.093   2.317  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.424   3.356   3.835  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.078   2.281   4.274  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.747   1.638   4.161  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.150  -1.863   0.817  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.728  -1.062  -1.391  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.492  -2.051  -2.162  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.870  -2.818  -1.363  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.364  -3.429   1.328  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.717  -4.119   0.497  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.518  -4.529  -1.509  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.203  -6.982   1.806  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.981  -7.440   0.266  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.202  -9.150  -0.117  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.045  -9.432   1.418  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.570  -8.698   1.410  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.608  -2.522  -2.047  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2   23    3    1                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6   23    7    5   26                                             
CONECT    7    6    8   27                                                  
CONECT    8   14    9    7                                                  
CONECT    9    8   10   28   29                                             
CONECT   10    9   11   30   31                                             
CONECT   11   12   10   13                                                  
CONECT   12   11   32   33   34                                             
CONECT   13   11                                                            
CONECT   14    8   16   15   35                                             
CONECT   15   14   36   37   38                                             
CONECT   16   14   17   39   40                                             
CONECT   17   23   18   16   41                                             
CONECT   18   17   19                                                       
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42   43                                             
CONECT   22   21   44   45   46                                             
CONECT   23    6   17    2   47                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
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
    2.4332   -4.8521   -2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980   -3.7230   -1.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -2.7868   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -2.8347   -2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011   -1.8392   -0.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7709   -2.2641   -0.2604 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9704   -1.0395    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.9114    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.4640    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    0.6434    1.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.0216    2.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.3418    3.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    2.8381    1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -2.0389    0.0351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1555   -1.9903   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600   -3.4475    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -4.1069   -0.6849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7764   -5.1699    0.0066 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -6.3800    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501   -6.6201   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254   -7.3646    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885   -8.7403    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021   -3.1503   -1.2946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3900   -5.1242   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -5.5253   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -2.7947    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.1558    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    0.6293   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    1.2475    0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325    0.5130    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -0.0930    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    3.3561    3.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.2812    4.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    1.6375    4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -1.8625    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -1.0616   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -2.0507   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -2.8177   -1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -3.4285    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -4.1189    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -4.5285   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -6.9825    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -7.4398    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -9.1501   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -9.4318    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -8.6977    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -2.5215   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  8  1  0
 11 12  1  0
  6 23  1  0
  7  6  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 17 23  1  0
 23  2  1  0
  2  3  1  0
  3  5  1  0
  6  5  1  0
  7  8  2  0
  3  4  2  0
  2  1  2  3
 17 18  1  0
 23 47  1  6
 14 16  1  0
 18 19  1  0
 14 15  1  0
 19 21  1  0
 16 17  1  0
 21 22  1  0
 11 13  2  0
 19 20  2  0
 14 35  1  1
 16 39  1  0
 16 40  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 17 41  1  6
 15 36  1  0
 15 37  1  0
 15 38  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
  6 26  1  1
  1 24  1  0
  1 25  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₅

Average Mass

320.3850 Da

Monoisotopic Mass

320.16237 Da

IUPAC Name

(3aS,4S,6S,8aS)-6-methyl-3-methylidene-2-oxo-7-(3-oxobutyl)-2H,3H,3aH,4H,5H,6H,8aH-cyclohepta[b]furan-4-yl propanoate

Traditional Name

(3aS,4S,6S,8aS)-6-methyl-3-methylidene-2-oxo-7-(3-oxobutyl)-3aH,4H,5H,6H,8aH-cyclohepta[b]furan-4-yl propanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C(=O)O[C@@]2([H])C([H])=C(C([H])([H])C([H])([H])C(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C18H24O5/c1-5-16(20)22-14-8-10(2)13(7-6-11(3)19)9-15-17(14)12(4)18(21)23-15/h9-10,14-15,17H,4-8H2,1-3H3/t10-,14-,15-,17-/m0/s1

InChI Key

UWHSSEZSYDEGAH-JPRDPHSJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Inula linariifolia	JEOL database	Nie, L. -Y., et al, J. Nat. Prod. 73, 1117 (2010)

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	2.18	ALOGPS
logP	2.58	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.06 m³·mol⁻¹	ChemAxon
Polarizability	35.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nie, L. -Y., et al. (2010). Nie, L. -Y., et al, J. Nat. Prod. 73, 1117 (2010). J. Nat. Prod..

Showing NP-Card for 8beta-propionylinusoniolide (NP0035348)

MOL for NP0035348 (8beta-propionylinusoniolide)

3D MOL for NP0035348 (8beta-propionylinusoniolide)

3D SDF for NP0035348 (8beta-propionylinusoniolide)

3D-SDF for NP0035348 (8beta-propionylinusoniolide)

PDB for NP0035348 (8beta-propionylinusoniolide)

3D PDB for NP0035348 (8beta-propionylinusoniolide)

SMILES for NP0035348 (8beta-propionylinusoniolide)

INCHI for NP0035348 (8beta-propionylinusoniolide)

Structure for NP0035348 (8beta-propionylinusoniolide)

3D Structure for NP0035348 (8beta-propionylinusoniolide)