NP-MRD: Showing NP-Card for 6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+ (NP0032682)

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Record Information

Version

2.0

Created at

2021-06-19 23:25:18 UTC

Updated at

2021-06-30 00:02:01 UTC

NP-MRD ID

NP0032682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+

Provided By

JEOL Database JEOL Logo

Description

6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+ is found in Ligularia lapathifolia. 6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+ was first documented in 2007 (Fei, D. -Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101253D          

 53 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101253D          

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    0.4480    0.6887   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6874   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    2.0329   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.6572   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    1.0242   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -1.4177   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -4.7764   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -5.3796   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -5.1287   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.4596   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.1929   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.7731   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0
 19 18  1  0  0  0  0
 12 13  2  0  0  0  0
 20 21  2  0  0  0  0
 10 11  1  0  0  0  0
 17 16  1  0  0  0  0
 17 42  1  1  0  0  0
 26  8  1  0  0  0  0
 26 27  1  6  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  2  0  0  0  0
 22 24  1  0  0  0  0
 15  9  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 17 18  1  0  0  0  0
  8  7  1  0  0  0  0
 17 26  1  0  0  0  0
  7  5  1  0  0  0  0
  5  3  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
  9 10  2  0  0  0  0
  2  1  1  0  0  0  0
 10 12  1  0  0  0  0
  5  6  2  0  0  0  0
 12 14  1  0  0  0  0
  3  4  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
  8 37  1  6  0  0  0
 16 41  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
  3 33  1  6  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=O)OC([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C3=C(C(=O)OC3=C([H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-6-11(2)18(22)27-17-16-12(3)19(23)26-15(16)10-13-8-7-9-14(20(24)25-5)21(13,17)4/h9-11,13,17H,6-8H2,1-5H3/t11-,13+,17+,21-/m0/s1

> <INCHI_KEY>
LWGCQRKMFZQHHZ-MVTGTNJUSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13976173006675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (4S,4aS,8aR)-3,4a-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}-2-oxo-2H,4H,4aH,7H,8H,8aH-naphtho[2,3-b]furan-5-carboxylate

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.569379865666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.507470409295406

> <JCHEM_POLAR_SURFACE_AREA>
78.90000000000002

> <JCHEM_REFRACTIVITY>
100.2939

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,4aS,8aR)-3,4a-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}-2-oxo-4H,7H,8H,8aH-naphtho[2,3-b]furan-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.8033    0.2518    4.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.9223    3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184   -1.4977    2.5737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0374   -2.5355    2.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210   -2.1456    2.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.1946    2.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -1.3741    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606   -1.8383    0.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3272   -1.2991    1.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294   -1.8542    2.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -3.2221    3.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -0.7634    3.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -0.8873    4.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.4094    2.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.0509    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.8425    0.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    0.3210   -0.6928 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9086    0.9371   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.4538   -2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.0032   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.7850   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -3.2284   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171   -4.1116   -1.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3976   -3.3969   -1.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003   -4.7513   -1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -1.2668   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2200   -1.6952   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -0.0574    3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.6729    5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    1.0447    3.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -0.5803    4.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -1.6991    4.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.6927    1.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -2.9676    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -3.3586    3.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023   -2.0815    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2627   -2.9322    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724   -3.6131    3.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -3.9135    2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -3.2250    4.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    1.8757    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.6887   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    0.6874   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    2.0329   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.6572   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    1.0242   -1.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -1.4177   -2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924   -4.7764   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -5.3796   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -5.1287   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.4596   -2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -1.1929   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.7731   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 19 18  1  0
 12 13  2  0
 20 21  2  0
 10 11  1  0
 17 16  1  0
 17 42  1  1
 26  8  1  0
 26 27  1  6
  8  9  1  0
 21 22  1  0
 15 16  2  0
 22 24  1  0
 15  9  1  0
 24 25  1  0
 21 26  1  0
 22 23  2  0
 17 18  1  0
  8  7  1  0
 17 26  1  0
  7  5  1  0
  5  3  1  0
 19 20  1  0
  3  2  1  0
  9 10  2  0
  2  1  1  0
 10 12  1  0
  5  6  2  0
 12 14  1  0
  3  4  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 18 43  1  0
 18 44  1  0
  8 37  1  6
 16 41  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
  3 33  1  6
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 34  1  0
  4 35  1  0
  4 36  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      -0.803   0.252   4.049  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.772  -0.922   3.988  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.918  -1.498   2.574  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.037  -2.535   2.515  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.621  -2.146   2.127  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.179  -3.195   2.573  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.018  -1.374   1.184  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.261  -1.838   0.677  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.327  -1.299   1.582  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.029  -1.854   2.564  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.050  -3.222   3.121  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.862  -0.763   3.100  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.641  -0.887   4.032  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.633   0.409   2.421  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.740   0.051   1.437  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.340   0.843   0.438  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.463   0.321  -0.693  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.909   0.937  -2.031  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.290   0.454  -2.468  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.522  -1.003  -2.211  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.712  -1.785  -1.468  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.055  -3.228  -1.319  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.217  -4.112  -1.229  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.398  -3.397  -1.229  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.800  -4.751  -1.023  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.436  -1.267  -0.781  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.220  -1.695  -1.642  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.217  -0.057   3.802  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.787   0.673   5.059  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.102   1.045   3.356  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.751  -0.580   4.344  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.431  -1.699   4.683  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.175  -0.693   1.873  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.115  -2.968   1.511  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.859  -3.359   3.216  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.002  -2.082   2.764  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.263  -2.932   0.665  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.072  -3.613   3.137  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.446  -3.914   2.527  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.664  -3.225   4.145  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.676   1.876   0.407  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.448   0.689  -0.487  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.177   0.687  -2.809  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.912   2.033  -1.969  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.415   0.657  -3.537  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.068   1.024  -1.946  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.416  -1.418  -2.676  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.892  -4.776  -0.975  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.476  -5.380  -1.859  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.403  -5.129  -0.076  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.364  -1.460  -2.702  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.699  -1.193  -1.318  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.038  -2.773  -1.572  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    5    2    4   33                                             
CONECT    4    3   34   35   36                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   26    9    7   37                                             
CONECT    9    8   15   10                                                  
CONECT   10   11    9   12                                                  
CONECT   11   10   38   39   40                                             
CONECT   12   13   10   14                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   14   16    9                                                  
CONECT   16   17   15   41                                                  
CONECT   17   16   42   18   26                                             
CONECT   18   19   17   43   44                                             
CONECT   19   18   20   45   46                                             
CONECT   20   21   19   47                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   48   49   50                                             
CONECT   26    8   27   21   17                                             
CONECT   27   26   51   52   53                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    8                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -0.8033    0.2518    4.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -0.9223    3.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5220   -1.0032   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -1.7850   -1.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -3.2284   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4358   -1.2668   -0.7812 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

methyl (4S,4aS,8aR)-3,4a-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}-2-oxo-2H,4H,4aH,7H,8H,8aH-naphtho[2,3-b]furan-5-carboxylate

Traditional Name

methyl (4S,4aS,8aR)-3,4a-dimethyl-4-{[(2S)-2-methylbutanoyl]oxy}-2-oxo-4H,7H,8H,8aH-naphtho[2,3-b]furan-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C(=O)OC([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C3=C(C(=O)OC3=C([H])[C@@]2([H])C([H])([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O6/c1-6-11(2)18(22)27-17-16-12(3)19(23)26-15(16)10-13-8-7-9-14(20(24)25-5)21(13,17)4/h9-11,13,17H,6-8H2,1-5H3/t11-,13+,17+,21-/m0/s1

InChI Key

LWGCQRKMFZQHHZ-MVTGTNJUSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ligularia lapathifolia	JEOL database	Fei, D. -Q., et al, J. Nat. Prod. 70, 241 (2007)

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	3.86	ALOGPS
logP	3.57	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.29 m³·mol⁻¹	ChemAxon
Polarizability	39.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Fei, D. -Q., et al. (2007). Fei, D. -Q., et al, J. Nat. Prod. 70, 241 (2007) . J. Nat. Prod..

Showing NP-Card for 6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+ (NP0032682)

MOL for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

3D MOL for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

3D SDF for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

3D-SDF for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

PDB for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

3D PDB for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

SMILES for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

INCHI for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

Structure for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)

3D Structure for NP0032682 (6beta-(2xi-methylbutyryloxy)eremophil-3,7(11),8-trien-8,12-olide-15-oic a+)