NP-MRD: Showing NP-Card for 11alpha-hydroxypoststerone (NP0027398)

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Record Information

Version

2.0

Created at

2021-06-19 19:34:09 UTC

Updated at

2021-06-29 23:53:29 UTC

NP-MRD ID

NP0027398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11alpha-hydroxypoststerone

Provided By

JEOL Database JEOL Logo

Description

11alpha-hydroxypoststerone is found in Serratula wolffii. 11alpha-hydroxypoststerone was first documented in 2004 (Hunyadi, A., et al.). Based on a literature review very few articles have been published on 11alpha-Hydroxyposterone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121343D          

 57 60  0  0  0  0            999 V2000
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    3.7254    1.7069   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4428    1.0897    0.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5077    1.6118    1.5802 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192121343D          

 57 60  0  0  0  0            999 V2000
    4.9187    1.7525    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4059    1.3619   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.5285   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.6224   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.6804   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    3.0025   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.4717   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    2.9939   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  7  1  0  0  0  0
 17 15  1  0  0  0  0
 17 19  1  0  0  0  0
 15 14  1  0  0  0  0
 20 22  1  0  0  0  0
 13 11  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 26  1  0  0  0  0
 11 10  1  0  0  0  0
 26 27  1  6  0  0  0
 10  9  2  0  0  0  0
 17 18  1  0  0  0  0
 22  9  1  0  0  0  0
 15 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 38  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 13  1  0  0  0  0
  4  2  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
 26 25  1  0  0  0  0
  2  3  2  0  0  0  0
 25 23  1  0  0  0  0
 11 12  2  0  0  0  0
 17 43  1  1  0  0  0
 15 41  1  1  0  0  0
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 10 37  1  0  0  0  0
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 23 51  1  6  0  0  0
  6 34  1  0  0  0  0
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  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 31  1  1  0  0  0
 27 55  1  0  0  0  0
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 27 57  1  0  0  0  0
 18 44  1  0  0  0  0
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 21 49  1  0  0  0  0
 24 52  1  0  0  0  0
  8 36  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
M  END
> <DATABASE_ID>
NP0027398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(=O)C([H])=C3[C@]([H])([C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34O[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-10(22)11-4-5-21(27)13-7-14(23)12-6-15(24)16(25)8-19(12,2)18(13)17(26)9-20(11,21)3/h7,11-12,15-18,24-27H,4-6,8-9H2,1-3H3/t11-,12+,15-,16+,17-,18-,19+,20-,21-/m1/s1

> <INCHI_KEY>
AXUBMUAOVGJKLY-RUWUBIMMSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.465

> <EXACT_MASS>
378.204238686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19188029070976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R,17R)-14-acetyl-4,5,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.3692076533333337

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.060472674889677

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49351532285796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869454138384258

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
98.72880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R,17R)-14-acetyl-4,5,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    1.0586    0.3586   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    1.2858   -0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682    2.7664   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8125    2.0184   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.0157    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
 26 25  1  0
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 25 23  1  0
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 17 43  1  1
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  1 29  1  0
  1 30  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.919   1.753   0.499  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.725   1.707  -0.423  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.826   2.092  -1.588  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.443   1.090   0.126  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.049   1.617   1.523  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.508   1.612   1.580  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.082   0.846   0.320  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.258  -0.548   0.626  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.321   0.942  -0.225  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.317   1.500   0.484  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.728   1.420   0.045  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.587   1.981   0.721  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.062   0.578  -1.170  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.367  -0.862  -0.719  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.686  -1.777  -1.897  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.949  -1.388  -2.450  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.615  -1.707  -2.995  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.094  -2.442  -4.129  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.349  -0.262  -3.420  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.935   0.663  -2.241  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.901   2.111  -2.803  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.540   0.262  -1.592  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.332   0.418  -2.584  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.386  -0.630  -3.558  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.059   0.359  -1.930  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.151   1.286  -0.712  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.968   2.766  -1.148  0.00  0.00           C+0
HETATM   28  H   UNK     0       5.076   0.768   0.947  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.764   2.504   1.276  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.813   2.018  -0.073  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.663   0.016   0.212  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.423   2.630   1.710  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.466   0.969   2.303  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.165   1.133   2.504  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.140   2.644   1.578  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.424  -0.794   1.277  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.176   1.971   1.450  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.980   1.007  -1.597  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.524  -1.276  -0.153  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.221  -0.842  -0.030  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.805  -2.811  -1.554  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.989  -1.847  -3.314  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.696  -2.193  -2.652  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.380  -2.424  -4.792  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.262   0.135  -3.888  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.616  -0.237  -4.233  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.291   2.181  -3.709  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.507   2.831  -2.079  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.907   2.447  -3.081  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.586  -0.811  -1.360  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.406   1.362  -3.130  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.392  -0.529  -4.135  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.818   0.622  -2.676  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.288  -0.680  -1.658  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.583   3.002  -2.023  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.247   3.472  -0.359  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.065   2.994  -1.426  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5   26    2   31                                             
CONECT    5    6    4   32   33                                             
CONECT    6    7    5   34   35                                             
CONECT    7   26    6    8    9                                             
CONECT    8    7   36                                                       
CONECT    9   10   22    7                                                  
CONECT   10   11    9   37                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   38   20                                             
CONECT   14   15   13   39   40                                             
CONECT   15   17   14   16   41                                             
CONECT   16   15   42                                                       
CONECT   17   15   19   18   43                                             
CONECT   18   17   44                                                       
CONECT   19   17   20   45   46                                             
CONECT   20   22   19   21   13                                             
CONECT   21   20   47   48   49                                             
CONECT   22   20    9   23   50                                             
CONECT   23   24   22   25   51                                             
CONECT   24   23   52                                                       
CONECT   25   26   23   53   54                                             
CONECT   26    7    4   27   25                                             
CONECT   27   26   55   56   57                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   25                                                            
CONECT   55   27                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
    4.9187    1.7525    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254    1.7069   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260    2.0922   -1.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.0897    0.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0489    1.6172    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5077    1.6118    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.8461    0.3196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2580   -0.5484    0.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.9416   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170    1.5001    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281    1.4202    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874    1.9809    0.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.5781   -1.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3665   -0.8624   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.7768   -1.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9486   -1.3881   -2.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148   -1.7074   -2.9955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0939   -2.4423   -4.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -0.2615   -3.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.6628   -2.2414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9011    2.1110   -2.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5401    0.2621   -1.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3324    0.4178   -2.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3861   -0.6301   -3.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    0.3586   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    1.2858   -0.7118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9682    2.7664   -1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.7682    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    2.5037    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    2.0184   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.0157    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    2.6298    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    0.9687    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    1.1327    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    2.6443    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4236   -0.7938    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758    1.9708    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    1.0068   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.2763   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209   -0.8415   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -2.8107   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891   -1.8473   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -2.1935   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798   -2.4243   -4.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2622    0.1346   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -0.2372   -4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910    2.1806   -3.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    2.8309   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    2.4470   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863   -0.8105   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.3619   -3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3923   -0.5285   -4.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    0.6224   -2.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -0.6804   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825    3.0025   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.4717   -0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    2.9939   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  7  1  0
 17 15  1  0
 17 19  1  0
 15 14  1  0
 20 22  1  0
 13 11  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 26  1  0
 11 10  1  0
 26 27  1  6
 10  9  2  0
 17 18  1  0
 22  9  1  0
 15 16  1  0
 14 13  1  0
 13 38  1  6
 20 19  1  0
 20 21  1  6
 20 13  1  0
  4  2  1  0
 23 24  1  0
 22 23  1  0
  7  8  1  1
  9  7  1  0
  2  1  1  0
 26 25  1  0
  2  3  2  0
 25 23  1  0
 11 12  2  0
 17 43  1  1
 15 41  1  1
 14 39  1  0
 14 40  1  0
 19 45  1  0
 19 46  1  0
 10 37  1  0
 22 50  1  1
 25 53  1  0
 25 54  1  0
 23 51  1  6
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  4 31  1  1
 27 55  1  0
 27 56  1  0
 27 57  1  0
 18 44  1  0
 16 42  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 24 52  1  0
  8 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Value	Source
11a-Hydroxyposterone	Generator
11Α-hydroxyposterone	Generator

Chemical Formula

C₂₁H₃₀O₆

Average Mass

378.4650 Da

Monoisotopic Mass

378.20424 Da

IUPAC Name

(1R,2R,4S,5R,7R,11S,14S,15R,17R)-14-acetyl-4,5,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1R,2R,4S,5R,7R,11S,14S,15R,17R)-14-acetyl-4,5,11,17-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])C(=O)C([H])=C3[C@]([H])([C@]([H])(O[H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34O[H])[C@@]2(C([H])([H])[H])C([H])([H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C21H30O6/c1-10(22)11-4-5-21(27)13-7-14(23)12-6-15(24)16(25)8-19(12,2)18(13)17(26)9-20(11,21)3/h7,11-12,15-18,24-27H,4-6,8-9H2,1-3H3/t11-,12+,15-,16+,17-,18-,19+,20-,21-/m1/s1

InChI Key

AXUBMUAOVGJKLY-RUWUBIMMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Serratula wolffii	JEOL database	Hunyadi, A., et al, J. Nat. Prod. 67, 1070 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
Androgen-skeleton
Androstane-skeleton
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
11-alpha-hydroxysteroid
11-hydroxysteroid
6-oxosteroid
3-beta-hydroxysteroid
Delta-7-steroid
Cyclohexenone
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	0.45	ALOGPS
logP	-0.37	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	98.73 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9535865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11360938

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hunyadi, A., et al. (2004). Hunyadi, A., et al, J. Nat. Prod. 67, 1070 (2004). J. Nat. Prod..

Showing NP-Card for 11alpha-hydroxypoststerone (NP0027398)

MOL for NP0027398 (11alpha-hydroxypoststerone)

3D MOL for NP0027398 (11alpha-hydroxypoststerone)

3D SDF for NP0027398 (11alpha-hydroxypoststerone)

3D-SDF for NP0027398 (11alpha-hydroxypoststerone)

PDB for NP0027398 (11alpha-hydroxypoststerone)

3D PDB for NP0027398 (11alpha-hydroxypoststerone)

SMILES for NP0027398 (11alpha-hydroxypoststerone)

INCHI for NP0027398 (11alpha-hydroxypoststerone)

Structure for NP0027398 (11alpha-hydroxypoststerone)

3D Structure for NP0027398 (11alpha-hydroxypoststerone)