NP-MRD: Showing NP-Card for Gelliusterol A (NP0025747)

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Record Information

Version

2.0

Created at

2021-06-19 17:47:21 UTC

Updated at

2021-06-29 23:50:53 UTC

NP-MRD ID

NP0025747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gelliusterol A

Provided By

JEOL Database JEOL Logo

Description

Gelliusterol A is found in Gellius species. Gelliusterol A was first documented in 2001 (Gallimore, W. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119473D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119473D          

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M  END
> <DATABASE_ID>
NP0025747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O2/c1-5-6-7-16(2)19-8-9-20-23-21(11-13-25(19,20)4)24(3)12-10-18(26)14-17(24)15-22(23)27/h15-16,18-23,26-27H,7-14H2,1-4H3/t16-,18-,19+,20-,21-,22+,23-,24-,25+/m0/s1

> <INCHI_KEY>
HXKFBPDJHKTBKT-HQDVUVTESA-N

> <FORMULA>
C25H38O2

> <MOLECULAR_WEIGHT>
370.577

> <EXACT_MASS>
370.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19815667148251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
4.813150597000002

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.19712821345029

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204233421519334

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8269276786130025

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
112.26679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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       2.802  -2.834   5.307  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.751  -3.372   4.444  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.891  -3.812   3.730  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.165  -4.346   2.855  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.316  -4.654   1.423  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.301  -5.839   1.456  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.924  -3.447   0.655  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.349  -3.838  -0.792  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.206  -2.584  -1.663  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.915  -1.475  -0.664  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.308  -0.171  -1.204  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.178   0.462  -2.312  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.559   0.451  -1.970  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.824   1.884  -2.606  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.041   2.660  -1.835  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.263   4.085  -2.253  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.003   5.085  -1.126  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.451   6.375  -1.535  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.735   4.677   0.150  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.357   3.259   0.579  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.579   2.174  -0.516  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.098   1.982  -0.748  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.104   0.831  -0.029  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.600   0.177   1.189  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.008  -1.179   1.605  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.060  -2.166   0.427  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.366  -2.540  -0.043  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.473  -2.809   6.351  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.704  -3.450   5.251  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.067  -1.816   5.009  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.562  -5.265   3.305  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.011  -3.654   2.828  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.564  -5.007   0.868  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.890  -6.672   2.039  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.498  -6.223   0.451  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.260  -5.553   1.901  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.842  -3.145   1.180  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.385  -4.198  -0.799  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.721  -4.638  -1.203  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.117  -2.395  -2.239  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.384  -2.707  -2.378  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.883  -1.211  -0.208  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.669  -0.389  -1.651  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.067  -0.128  -3.229  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.692   1.130  -1.288  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.248   2.284  -3.525  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.329   4.381  -3.128  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.307   4.157  -2.582  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.075   5.151  -0.934  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.255   6.995  -0.812  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.492   5.382   0.954  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.819   4.762   0.007  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.700   3.269   0.877  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.929   3.013   1.482  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.568   2.866  -1.191  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.630   1.796   0.191  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.303   1.144  -1.423  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.113   1.094   0.328  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.665   0.034   0.988  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.541   0.850   2.052  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.617  -1.576   2.422  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.996  -1.013   2.017  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.930  -1.679  -0.411  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.359  -3.279  -0.850  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.949  -2.966   0.780  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    4    2                                                       
CONECT    4    5    3   31   32                                             
CONECT    5    7    6    4   33                                             
CONECT    6    5   34   35   36                                             
CONECT    7    8   26    5   37                                             
CONECT    8    9    7   38   39                                             
CONECT    9   10    8   40   41                                             
CONECT   10   26    9   42   11                                             
CONECT   11   12   23   43   10                                             
CONECT   12   14   11   13   44                                             
CONECT   13   12   45                                                       
CONECT   14   15   12   46                                                  
CONECT   15   14   16   21                                                  
CONECT   16   17   15   47   48                                             
CONECT   17   19   16   18   49                                             
CONECT   18   17   50                                                       
CONECT   19   17   20   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   22   23   20   15                                             
CONECT   22   21   55   56   57                                             
CONECT   23   21   11   58   24                                             
CONECT   24   25   23   59   60                                             
CONECT   25   26   24   61   62                                             
CONECT   26   10   25    7   27                                             
CONECT   27   26   63   64   65                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
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
    2.8019   -2.8345    5.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507   -3.3719    4.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8905   -3.8117    3.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -4.3457    2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -4.6545    1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3005   -5.8393    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -3.4466    0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3493   -3.8385   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056   -2.5845   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149   -1.4746   -0.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3081   -0.1710   -1.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1776    0.4622   -2.3121 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5595    0.4507   -1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237    1.8841   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    2.6605   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    4.0848   -2.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    5.0846   -1.1256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4510    6.3747   -1.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    4.6766    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.2592    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    2.1737   -0.5164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0978    1.9816   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    0.8305   -0.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6000    0.1774    1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075   -1.1794    1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -2.1661    0.4266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3661   -2.5396   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -2.8087    6.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045   -3.4502    5.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -1.8156    5.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -5.2647    3.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -3.6536    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -5.0067    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -6.6717    2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -6.2225    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -5.5533    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -3.1447    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -4.1977   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214   -4.6378   -1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -2.3948   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -2.7071   -2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834   -1.2113   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.3888   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.1281   -3.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921    1.1299   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    2.2835   -3.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    4.3814   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    4.1572   -2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    5.1509   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    6.9949   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    5.3824    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    4.7620    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.2689    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287    3.0125    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681    2.8657   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    1.7961    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027    1.1441   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125    1.0936    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    0.0342    0.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    0.8496    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -1.5764    2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -1.0132    2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -1.6787   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.2791   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -2.9664    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 10  1  0
 26 25  1  0
 25 24  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
 26  7  1  0
 19 17  1  0
 19 20  1  0
 21 22  1  6
  7  5  1  0
 17 16  1  0
  5  6  1  0
 21 23  1  0
  5  4  1  0
 15 14  2  0
  4  3  1  0
 14 12  1  0
 10 42  1  1
 12 11  1  0
 17 18  1  0
 23 11  1  0
 12 13  1  0
 16 15  1  0
 23 58  1  1
 21 20  1  0
 11 43  1  6
 21 15  1  0
 26 27  1  6
 23 24  1  0
  3  2  3  0
 11 10  1  0
  2  1  1  0
 19 51  1  0
 19 52  1  0
 17 49  1  1
 16 47  1  0
 16 48  1  0
 20 53  1  0
 20 54  1  0
 14 46  1  0
 12 44  1  6
 25 61  1  0
 25 62  1  0
 24 59  1  0
 24 60  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
  9 40  1  0
  9 41  1  0
  8 38  1  0
  8 39  1  0
  7 37  1  1
  5 33  1  6
  6 34  1  0
  6 35  1  0
  6 36  1  0
  4 31  1  0
  4 32  1  0
 18 50  1  0
 13 45  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₈O₂

Average Mass

370.5770 Da

Monoisotopic Mass

370.28718 Da

IUPAC Name

(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

Traditional Name

(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2S)-hex-4-yn-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C#CC([H])([H])[H]

InChI Identifier

InChI=1S/C25H38O2/c1-5-6-7-16(2)19-8-9-20-23-21(11-13-25(19,20)4)24(3)12-10-18(26)14-17(24)15-22(23)27/h15-16,18-23,26-27H,7-14H2,1-4H3/t16-,18-,19+,20-,21-,22+,23-,24-,25+/m0/s1

InChI Key

HXKFBPDJHKTBKT-HQDVUVTESA-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
Gellius species	JEOL database	Gallimore, W. A., et al, J. Nat. Prod. 64, 741 (2001)

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	4.81	ALOGPS
logP	4.81	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.27 m³·mol⁻¹	ChemAxon
Polarizability	45.2 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

Not Available

References

General References

Gallimore, W. A., et al. (2001). Gallimore, W. A., et al, J. Nat. Prod. 64, 741 (2001). J. Nat. Prod..

Showing NP-Card for Gelliusterol A (NP0025747)

MOL for NP0025747 (Gelliusterol A)

3D MOL for NP0025747 (Gelliusterol A)

3D SDF for NP0025747 (Gelliusterol A)

3D-SDF for NP0025747 (Gelliusterol A)

PDB for NP0025747 (Gelliusterol A)

3D PDB for NP0025747 (Gelliusterol A)

SMILES for NP0025747 (Gelliusterol A)

INCHI for NP0025747 (Gelliusterol A)

Structure for NP0025747 (Gelliusterol A)

3D Structure for NP0025747 (Gelliusterol A)