NP-MRD: Showing NP-Card for ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate (NP0033149)

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Record Information

Version

2.0

Created at

2021-06-19 23:46:30 UTC

Updated at

2021-06-30 00:02:45 UTC

NP-MRD ID

NP0033149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate

Provided By

JEOL Database JEOL Logo

Description

ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate is found in Plasmodium falciparum. ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate was first documented in 2007 (van Wyk, A. W. W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101463D          

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  Mrv1652306202101463D          

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   -4.0793   -0.2841   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3229    2.0251   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    0.9837    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    2.0689   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    4.6411   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    3.0813   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    3.6129   -2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    4.4492   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    3.5951    0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    5.7815    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5362    5.4906    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    2.3954    3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    2.2867    3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    3.7455    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.4783    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    4.8207    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    4.9037    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.9860    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    1.6382    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.9171    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.6418    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.3348    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.1812   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445   -1.5118   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -0.4366   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 10  9  1  0  0  0  0
 22 24  1  0  0  0  0
 24  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  7  6  2  0  0  0  0
 11 10  1  0  0  0  0
  6  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  3  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  1  0  0  0  0
 10 22  1  0  0  0  0
  4  5  2  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  1  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 11 19  1  0  0  0  0
 22 23  1  6  0  0  0
 10 35  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 19 51  1  1  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  6 30  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 23 56  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])\C(=C(\[H])C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3/b15-13-/t16-,17-,20-,21+/m0/s1

> <INCHI_KEY>
OGZWWKHOWAJYEN-OZIIFNRMSA-N

> <FORMULA>
C21H34O3

> <MOLECULAR_WEIGHT>
334.5

> <EXACT_MASS>
334.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.640215841325315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[(2Z,4aS,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-tetradecahydrophenanthren-2-ylidene]acetate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.4177180766666675

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1498883404478456

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
96.86329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl [(2Z,4aS,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-decahydrophenanthren-2-ylidene]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
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   -0.6182    2.9477   -0.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7117    4.0351   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.1729    0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1730    0.5160   -1.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9707    0.9172   -1.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -0.6994   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3039   -6.9955   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -7.8437    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -6.6605    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -6.0140   -1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -5.6728    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -2.4836   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    0.2926   -2.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1404    5.8508    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438    4.2263    2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    5.4906    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    2.3954    3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    2.2867    3.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    3.7455    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.4783    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    4.8207    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    4.9037    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.9860    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079    1.6382    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    0.9171    2.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.6418    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.3348    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0445   -1.5118   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -0.4366   -2.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 10  9  1  0
 22 24  1  0
 24  7  1  0
  7  8  1  0
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 15 16  1  0
  7  6  2  0
 11 10  1  0
  6  4  1  0
 19 20  1  0
  4  3  1  0
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  3  2  1  0
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  2  1  1  0
 10 22  1  0
  4  5  2  0
 16 19  1  0
 16 17  1  1
 11 13  1  0
 11 12  1  6
 11 19  1  0
 22 23  1  6
 10 35  1  6
 14 15  1  0
 16 18  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 13 39  1  0
 13 40  1  0
 19 51  1  1
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 57  1  0
 24 58  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
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  6 30  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 23 56  1  0
 18 48  1  0
 18 49  1  0
 18 50  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      -2.601  -6.890   0.100  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.606  -5.780  -0.179  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.336  -4.562  -0.369  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.554  -3.484  -0.633  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.338  -3.479  -0.704  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.449  -2.314  -0.797  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.113  -1.112  -1.303  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.109   0.015  -1.355  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.587   1.226  -0.578  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.185   1.710  -1.046  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.618   2.948  -0.206  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.521   3.598  -1.042  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.712   4.035  -0.001  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.289   5.173   0.929  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.856   4.646   2.292  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.254   3.566   2.239  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.347   2.959   3.665  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.620   4.222   1.963  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.149   2.446   1.209  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.873   1.297   1.092  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.311   0.118   0.295  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.173   0.516  -1.110  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.971   0.917  -1.879  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.775  -0.699  -1.855  0.00  0.00           C+0
HETATM   25  H   UNK     0      -3.304  -6.995  -0.733  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.088  -7.844   0.253  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.195  -6.660   0.991  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.035  -6.014  -1.084  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.924  -5.673   0.672  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.464  -2.484  -0.446  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.287   0.293  -2.401  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.079  -0.284  -0.941  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.323   2.025  -0.718  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.576   0.984   0.490  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.326   2.069  -2.077  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.707   4.641  -0.786  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.478   3.081  -0.941  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.264   3.613  -2.108  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.018   4.449  -0.970  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.608   3.595   0.449  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.496   5.782   0.486  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.140   5.851   1.066  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.744   4.226   2.786  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.536   5.491   2.916  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.558   2.395   3.919  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.204   2.287   3.770  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.465   3.745   4.420  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.420   3.478   1.891  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.634   4.821   1.053  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.892   4.904   2.778  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.040   1.986   1.662  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.808   1.638   0.637  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.140   0.917   2.084  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.100  -0.642   0.216  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.504  -0.335   0.872  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.608   0.181  -1.871  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.045  -1.512  -1.878  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.908  -0.437  -2.914  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1   28   29                                             
CONECT    3    4    2                                                       
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   30                                                  
CONECT    7   24    8    6                                                  
CONECT    8    7    9   31   32                                             
CONECT    9   10    8   33   34                                             
CONECT   10    9   11   22   35                                             
CONECT   11   10   13   12   19                                             
CONECT   12   11   36   37   38                                             
CONECT   13   14   11   39   40                                             
CONECT   14   13   15   41   42                                             
CONECT   15   16   14   43   44                                             
CONECT   16   15   19   17   18                                             
CONECT   17   16   45   46   47                                             
CONECT   18   16   48   49   50                                             
CONECT   19   20   16   11   51                                             
CONECT   20   19   21   52   53                                             
CONECT   21   20   22   54   55                                             
CONECT   22   24   21   10   23                                             
CONECT   23   22   56                                                       
CONECT   24   22    7   57   58                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    6                                                            
CONECT   31    8                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
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    0.4650    3.7455    4.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₃

Average Mass

334.5000 Da

Monoisotopic Mass

334.25079 Da

IUPAC Name

ethyl 2-[(2Z,4aS,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-tetradecahydrophenanthren-2-ylidene]acetate

Traditional Name

ethyl [(2Z,4aS,4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-decahydrophenanthren-2-ylidene]acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])\C(=C(\[H])C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C21H34O3/c1-5-24-18(22)13-15-7-8-17-20(4)11-6-10-19(2,3)16(20)9-12-21(17,23)14-15/h13,16-17,23H,5-12,14H2,1-4H3/b15-13-/t16-,17-,20-,21+/m0/s1

InChI Key

OGZWWKHOWAJYEN-OZIIFNRMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Plasmodium falciparum	JEOL database	van Wyk, A. W. W., et al, J. Nat. Prod. 70, 1253 (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	4.58	ALOGPS
logP	4.42	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-0.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.86 m³·mol⁻¹	ChemAxon
Polarizability	39.64 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	No	ChemAxon

External Links

Not Available

References

General References

van Wyk, A. W. W., et al. (2007). van Wyk, A. W. W., et al, J. Nat. Prod. 70, 1253 (2007). J. Nat. Prod..

Showing NP-Card for ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate (NP0033149)

MOL for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

3D MOL for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

3D SDF for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

3D-SDF for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

PDB for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

3D PDB for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

SMILES for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

INCHI for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

Structure for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)

3D Structure for NP0033149 (ethyl 17-norabiet-13-(15)-Z-en-8beta-ol-16-oate)