NP-MRD: Showing NP-Card for sclerosteroid B (NP0041790)

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Record Information

Version

2.0

Created at

2021-06-20 23:37:03 UTC

Updated at

2021-06-30 00:16:31 UTC

NP-MRD ID

NP0041790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sclerosteroid B

Provided By

JEOL Database JEOL Logo

Description

Sclerosteroid B belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. sclerosteroid B is found in Scleronephthya gracillimum. sclerosteroid B was first documented in 2019 (PMID: 31358750). Based on a literature review very few articles have been published on Sclerosteroid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101373D          

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    1.1988   -4.1350    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.6808   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -4.4672    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10  9  2  0  0  0  0
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  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
  2  1  2  3  0  0  0
 18 17  1  0  0  0  0
  6 38  1  6  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 25  7  1  0  0  0  0
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 15 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])OC(=O)C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-5-18-7-9-22-21-8-6-19-14-20(29-17(3)27)10-13-25(19,15-28-16(2)26)23(21)11-12-24(18,22)4/h5-6,18,20-23H,1,7-15H2,2-4H3/t18-,20-,21-,22-,23-,24+,25+/m0/s1

> <INCHI_KEY>
CLPAGOMKILLEAG-CCVWCNBXSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.559

> <EXACT_MASS>
400.261359639

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83379632732161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,5S,10S,11S,14R,15R)-5-(acetyloxy)-14-ethenyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-2-yl]methyl acetate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.058067855666668

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.698466233760476

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
113.23709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,5S,10S,11S,14R,15R)-5-(acetyloxy)-14-ethenyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.189  -7.398  -0.307  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.941  -6.489   0.327  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.503  -5.258  -0.330  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.037  -5.124  -0.161  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.340  -3.613  -0.145  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.003  -2.961  -0.485  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.793  -1.482  -0.143  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.856  -0.608  -0.821  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.511   0.847  -0.838  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.289   1.352  -0.590  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.065   2.850  -0.642  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.077   3.226  -1.593  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.400   4.624  -1.457  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.399   5.490  -2.138  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.058   6.897  -1.903  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.352   5.181  -2.838  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.344   2.440  -1.252  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.091   0.932  -1.240  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.059   0.477  -0.285  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.402   0.716   1.189  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.554   0.206   2.128  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.214   0.381   3.433  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.285  -0.179   4.318  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.812   0.910   3.836  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.366  -1.048  -0.591  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.737  -2.025  -0.097  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.420  -3.506  -0.367  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.964  -3.892   0.175  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.959  -3.827   1.724  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.186  -8.271   0.219  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.070  -7.296  -1.356  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.170  -6.648   1.379  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.307  -5.325  -1.412  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.399  -5.586   0.766  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.556  -5.616  -0.991  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.117  -3.356  -0.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.697  -3.305   0.844  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.894  -3.046  -1.579  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.903  -1.351   0.937  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.811  -0.736  -0.299  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.017  -0.928  -1.858  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.334   1.518  -1.080  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.978   3.376  -0.949  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.853   3.228   0.366  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.200   3.004  -2.633  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.014   7.137  -0.840  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.084   7.018  -2.257  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.586   7.585  -2.460  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.749   2.772  -0.288  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.125   2.676  -1.986  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.861   0.624  -2.269  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.028   0.429  -0.972  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.540   1.785   1.389  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.369   0.230   1.364  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.020  -0.001   5.364  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.372  -1.257   4.158  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.235   0.318   4.111  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.367  -1.152  -1.689  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.688  -1.788  -0.587  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.907  -1.900   0.977  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.199  -4.135   0.080  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.464  -3.681  -1.450  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.171  -4.467   2.136  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.906  -4.157   2.162  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.772  -2.819   2.104  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1   32                                                  
CONECT    3   28    4    2   33                                             
CONECT    4    5    3   34   35                                             
CONECT    5    6    4   36   37                                             
CONECT    6    7    5   38   28                                             
CONECT    7    6    8   25   39                                             
CONECT    8    9    7   40   41                                             
CONECT    9   10    8   42                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   43   44                                             
CONECT   12   13   11   17   45                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   46   47   48                                             
CONECT   16   14                                                            
CONECT   17   18   12   49   50                                             
CONECT   18   19   17   51   52                                             
CONECT   19   25   18   20   10                                             
CONECT   20   21   19   53   54                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   55   56   57                                             
CONECT   24   22                                                            
CONECT   25   19   26    7   58                                             
CONECT   26   25   27   59   60                                             
CONECT   27   26   28   61   62                                             
CONECT   28    3   29   27    6                                             
CONECT   29   28   63   64   65                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
   -0.1893   -7.3980   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -6.4886    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -5.2578   -0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0374   -5.1238   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -3.6128   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -2.9610   -0.4848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7926   -1.4815   -0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8557   -0.6077   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5106    0.8472   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    1.3521   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    2.8496   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    3.2258   -1.5932 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3996    4.6241   -1.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    5.4899   -2.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    6.8971   -1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2846   -0.1794    4.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    0.9099    3.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7373   -2.0246   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -3.5058   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -3.8923    0.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9590   -3.8266    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -8.2709    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701   -7.2959   -1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -6.6476    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.3252   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3989   -5.5859    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5562   -5.6159   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -3.3557   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972   -3.3052    0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -3.0464   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030   -1.3513    0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112   -0.7361   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -0.9279   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3338    1.5177   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    3.3755   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525    3.2282    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    3.0038   -2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    7.1373   -0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    7.0177   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857    7.5845   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489    2.7724   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247    2.6755   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    0.6237   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    0.4291   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.7845    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    0.2298    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2353    0.3183    4.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.1518   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -1.7876   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.8998    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988   -4.1350    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -3.6808   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -4.4672    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -4.1570    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -2.8192    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 25  1  0
 25 26  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  3 28  1  0
  3  4  1  0
 27 26  1  0
 10  9  2  0
 19 18  1  0
 28 29  1  1
  3  2  1  0
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  2  1  2  3
 18 17  1  0
  6 38  1  6
  8  7  1  0
 12 13  1  0
 10 11  1  0
 20 21  1  0
 25  7  1  0
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  7 39  1  1
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  8 40  1  0
  8 41  1  0
 26 59  1  0
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 27 61  1  0
 27 62  1  0
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  5 37  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
  1 30  1  0
  1 31  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₄

Average Mass

400.5590 Da

Monoisotopic Mass

400.26136 Da

IUPAC Name

[(1S,2S,5S,10S,11S,14R,15R)-5-(acetyloxy)-14-ethenyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-2-yl]methyl acetate

Traditional Name

[(1S,2S,5S,10S,11S,14R,15R)-5-(acetyloxy)-14-ethenyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])OC(=O)C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C25H36O4/c1-5-18-7-9-22-21-8-6-19-14-20(29-17(3)27)10-13-25(19,15-28-16(2)26)23(21)11-12-24(18,22)4/h5-6,18,20-23H,1,7-15H2,2-4H3/t18-,20-,21-,22-,23-,24+,25+/m0/s1

InChI Key

CLPAGOMKILLEAG-CCVWCNBXSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scleronephthya gracillimum	JEOL database	Fang, H.-Y., et al, Tetrahedron 68, 9694 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Pregnane-skeleton
Steroid ester
Delta-5-steroid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.62	ALOGPS
logP	4.06	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.24 m³·mol⁻¹	ChemAxon
Polarizability	46.83 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	Yes	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

29215193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71481209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang J, Zhang Y, Liu H, Shang Y, Zhou L, Wei P, Yin WB, Deng Z, Qu X, Zhou Q: A biocatalytic hydroxylation-enabled unified approach to C19-hydroxylated steroids. Nat Commun. 2019 Jul 29;10(1):3378. doi: 10.1038/s41467-019-11344-0. [PubMed:31358750 ]
Fang, H.-Y., et al. (2012). Fang, H.-Y., et al, Tetrahedron 68, 9694 (2012). Tetrahedron.

Showing NP-Card for sclerosteroid B (NP0041790)

MOL for NP0041790 (sclerosteroid B)

3D MOL for NP0041790 (sclerosteroid B)

3D SDF for NP0041790 (sclerosteroid B)

3D-SDF for NP0041790 (sclerosteroid B)

PDB for NP0041790 (sclerosteroid B)

3D PDB for NP0041790 (sclerosteroid B)

SMILES for NP0041790 (sclerosteroid B)

INCHI for NP0041790 (sclerosteroid B)

Structure for NP0041790 (sclerosteroid B)

3D Structure for NP0041790 (sclerosteroid B)