NP-MRD: Showing NP-Card for 3beta-hydroxy-11alpha-ethoxy-olean-12-ene (NP0037678)

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Record Information

Version

2.0

Created at

2021-06-20 20:32:53 UTC

Updated at

2021-06-30 00:10:00 UTC

NP-MRD ID

NP0037678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-hydroxy-11alpha-ethoxy-olean-12-ene

Provided By

JEOL Database JEOL Logo

Description

3beta-hydroxy-11alpha-ethoxy-olean-12-ene is found in Launaea arborescens. 3beta-hydroxy-11alpha-ethoxy-olean-12-ene was first documented in 2008 (Bitam, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122323D          

 88 92  0  0  0  0            999 V2000
    3.9929   -1.5650    4.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -1.8218    3.9496 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0473   -1.1694    2.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2148   -2.1994    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.1176   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -3.1813   -1.1841 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
    3.9929   -1.5650    4.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5821   -1.8218    3.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  6
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  6  5  2  0
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M  END


  Mrv1652306202122323D          

 88 92  0  0  0  0            999 V2000
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    1.0473   -1.1694    2.2385 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9654   -4.3872   -0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
 12  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  1  0  0  0  0
 29 80  1  0  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 28 79  1  6  0  0  0
 31 83  1  0  0  0  0
 31 84  1  0  0  0  0
 24 72  1  6  0  0  0
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  4 40  1  1  0  0  0
 34 88  1  6  0  0  0
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  2 38  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]([H])(OC([H])([H])C([H])([H])[H])C([H])=C2[C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O2/c1-10-34-23-19-21-22-20-27(2,3)15-16-29(22,6)17-18-31(21,8)32(9)14-11-24-28(4,5)25(33)12-13-30(24,7)26(23)32/h19,22-26,33H,10-18,20H2,1-9H3/t22-,23-,24+,25+,26-,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
QNMWAFDYDNUEBV-TWOFGESISA-N

> <FORMULA>
C32H54O2

> <MOLECULAR_WEIGHT>
470.782

> <EXACT_MASS>
470.412380979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
58.923878391885594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-14-ethoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
7.250217955666667

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489432411877438

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349224953563129

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
142.8456

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-14-ethoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
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    0.2743   -4.5993   -3.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6284   -0.4921   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.7825   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.6041   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.4072   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -0.8275    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.4560    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3500    0.6337    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  6
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  1 37  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       3.993  -1.565   4.441  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.582  -1.822   3.950  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.343  -0.984   2.819  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.047  -1.169   2.239  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.215  -2.199   1.151  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.774  -2.118  -0.120  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.117  -3.181  -1.184  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.965  -4.387  -0.705  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.365  -5.367  -1.837  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.426  -4.729  -2.757  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.991  -6.626  -1.206  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.128  -5.784  -2.658  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.274  -4.599  -3.114  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.144  -3.653  -1.960  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.149  -4.393  -1.042  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.823  -2.410  -2.584  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.208  -1.359  -1.541  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.046  -0.897  -0.601  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.921  -0.030  -1.466  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.646  -0.053   0.665  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.807  -0.856   1.330  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.246   1.294   0.181  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.572   2.283   1.295  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.298   2.614   2.093  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.385   3.939   2.938  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.521   3.945   3.981  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.667   5.146   1.997  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.000   4.196   3.594  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.937   5.316   4.477  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.540   2.999   4.364  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.596   1.731   3.513  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.248   1.332   2.833  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.693   0.832   3.957  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.518   0.200   1.711  0.00  0.00           C+0
HETATM   35  H   UNK     0       4.123  -0.512   4.711  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.721  -1.784   3.653  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.221  -2.183   5.314  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.473  -2.876   3.675  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.864  -1.582   4.742  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.359  -1.588   2.979  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.779  -3.070   1.467  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.761  -2.658  -1.902  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.415  -4.936   0.070  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.885  -4.022  -0.228  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.057  -3.837  -3.271  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.751  -5.436  -3.529  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.314  -4.434  -2.186  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.881  -6.373  -0.619  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.290  -7.347  -1.974  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.284  -7.128  -0.536  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.439  -6.357  -3.541  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.505  -6.468  -2.069  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.618  -4.983  -3.625  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.831  -4.034  -3.872  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.054  -4.662  -1.599  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.736  -5.318  -0.630  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.460  -3.787  -0.187  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.162  -1.953  -3.330  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.726  -2.712  -3.130  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.038  -1.782  -0.971  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.628  -0.492  -2.066  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.395   0.783  -1.977  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.399  -0.604  -2.266  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.733   0.407  -0.879  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.718  -0.828   0.723  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.104  -0.456   2.295  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.554  -1.908   1.489  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.549   1.811  -0.485  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.153   1.119  -0.410  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.975   3.179   0.813  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.374   1.901   1.931  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.467   2.844   1.333  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.669   4.948   4.398  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.476   3.645   3.538  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.323   3.291   4.830  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.031   5.162   1.152  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.685   5.127   1.595  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.561   6.101   2.526  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.724   4.452   2.809  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.834   5.467   4.823  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.551   3.229   4.723  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.958   2.840   5.279  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.368   1.871   2.746  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.943   0.929   4.171  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.750   0.964   3.725  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.534  -0.221   4.198  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.530   1.351   4.903  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.350   0.634   1.139  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   38   39                                             
CONECT    3    4    2                                                       
CONECT    4   34    5    3   40                                             
CONECT    5    6    4   41                                                  
CONECT    6    5   18    7                                                  
CONECT    7    6   14    8   42                                             
CONECT    8    7    9   43   44                                             
CONECT    9   10   11   12    8                                             
CONECT   10    9   45   46   47                                             
CONECT   11    9   48   49   50                                             
CONECT   12   13    9   51   52                                             
CONECT   13   14   12   53   54                                             
CONECT   14   15   16    7   13                                             
CONECT   15   14   55   56   57                                             
CONECT   16   17   14   58   59                                             
CONECT   17   18   16   60   61                                             
CONECT   18   20   19    6   17                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   21   22   34                                             
CONECT   21   20   65   66   67                                             
CONECT   22   23   20   68   69                                             
CONECT   23   24   22   70   71                                             
CONECT   24   25   32   23   72                                             
CONECT   25   26   28   24   27                                             
CONECT   26   25   73   74   75                                             
CONECT   27   25   76   77   78                                             
CONECT   28   30   29   25   79                                             
CONECT   29   28   80                                                       
CONECT   30   28   31   81   82                                             
CONECT   31   30   32   83   84                                             
CONECT   32   34   33   31   24                                             
CONECT   33   32   85   86   87                                             
CONECT   34    4   32   20   88                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₂

Average Mass

470.7820 Da

Monoisotopic Mass

470.41238 Da

IUPAC Name

(3S,4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-14-ethoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

(3S,4aR,6aR,6bS,8aR,12aS,14R,14aR,14bS)-14-ethoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])[C@]([H])(OC([H])([H])C([H])([H])[H])C([H])=C2[C@@]4([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H54O2/c1-10-34-23-19-21-22-20-27(2,3)15-16-29(22,6)17-18-31(21,8)32(9)14-11-24-28(4,5)25(33)12-13-30(24,7)26(23)32/h19,22-26,33H,10-18,20H2,1-9H3/t22-,23-,24+,25+,26-,29-,30+,31-,32-/m1/s1

InChI Key

QNMWAFDYDNUEBV-TWOFGESISA-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
Launaea arborescens	JEOL database	Bitam, F., et al, Phytochem. 69, 2984 (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	7.32	ALOGPS
logP	7.25	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.85 m³·mol⁻¹	ChemAxon
Polarizability	58.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Bitam, F., et al. (2008). Bitam, F., et al, Phytochem. 69, 2984 (2008). Phytochem..

Showing NP-Card for 3beta-hydroxy-11alpha-ethoxy-olean-12-ene (NP0037678)

MOL for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

3D MOL for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

3D SDF for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

3D-SDF for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

PDB for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

3D PDB for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

SMILES for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

INCHI for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

Structure for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)

3D Structure for NP0037678 (3beta-hydroxy-11alpha-ethoxy-olean-12-ene)