NP-MRD: Showing NP-Card for flabellinone (NP0028237)

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Record Information

Version

2.0

Created at

2021-06-19 20:11:12 UTC

Updated at

2021-06-29 23:54:53 UTC

NP-MRD ID

NP0028237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flabellinone

Provided By

JEOL Database JEOL Logo

Description

flabellinone is found in Stypopodium flabelliforme. flabellinone was first documented in 2005 (Sabry, O. M. M., et al.). Based on a literature review very few articles have been published on Flabellinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122113D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122113D          

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M  END
> <DATABASE_ID>
NP0028237

> <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@]4([H])C([H])([H])C5=C(C(=O)C([H])=C(C5=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-21,29H,7-12,14H2,1-6H3/t18-,19+,20-,21-,25+,26-,27-/m0/s1

> <INCHI_KEY>
CCDPFNRYKYEVHN-OHTCGOCVSA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.49001052298502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,10S,13S,14S,17S,19R)-17-hydroxy-1,6,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4(9),6-diene-5,8-dione

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.4463534110000005

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433390654742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218067612852

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
120.35439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,10S,13S,14S,17S,19R)-17-hydroxy-1,6,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4(9),6-diene-5,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 14 13  1  0
  2  1  1  0
 15  9  1  0
 29 30  2  0
 10 12  1  0
  4  5  2  0
 18 51  1  0
 18 52  1  0
 17 49  1  0
 17 50  1  0
 14 45  1  6
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 26 64  1  0
 26 65  1  0
 25 62  1  0
 25 63  1  0
 23 60  1  6
 24 61  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
  8 35  1  0
  8 36  1  0
  3 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  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      -4.113   0.870   6.894  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.698   0.358   5.551  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.479  -0.427   4.790  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.058  -0.931   3.461  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.788  -1.656   2.801  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.731  -0.510   3.004  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.939   0.262   3.761  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.644   0.586   3.079  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.069   0.304   1.627  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.040  -0.908   1.725  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.428  -2.300   1.986  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.841  -0.910   0.426  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.904  -1.040  -0.785  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.785   0.047  -0.892  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.022   0.294   0.474  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.608   1.720   0.469  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.119  -0.717   0.703  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.546  -1.496  -0.544  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.647  -0.579  -1.781  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.561  -1.159  -2.946  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.156  -0.001  -3.793  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.808  -1.899  -2.388  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.785  -2.121  -3.875  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.494  -3.338  -3.184  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.477  -1.519  -4.376  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.432  -1.130  -3.214  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.180  -0.127  -2.187  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.209   1.263  -2.888  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.343   0.767   5.077  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.606   1.483   5.742  0.00  0.00           O+0
HETATM   31  H   UNK     0      -5.116   0.526   7.169  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.124   1.965   6.901  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.420   0.522   7.668  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.466  -0.742   5.108  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.364   1.633   3.223  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.164  -0.065   3.426  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.709   1.174   1.372  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.839  -2.677   1.148  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.220  -3.040   2.162  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.781  -2.312   2.871  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.559  -1.739   0.412  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.433   0.010   0.330  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.541  -0.988  -1.676  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.460  -2.039  -0.776  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.369   0.964  -1.061  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.143   2.487   0.249  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.412   1.831  -0.259  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.052   1.964   1.440  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.004  -0.189   1.085  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.892  -1.434   1.494  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.503  -1.954  -0.288  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.853  -2.322  -0.733  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.189   0.309  -1.435  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.660   0.735  -3.156  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.419   0.528  -4.394  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.902  -0.379  -4.503  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.496  -2.176  -3.196  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.556  -2.831  -1.873  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.363  -1.260  -1.690  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.410  -2.391  -4.735  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.049  -3.933  -3.812  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.660  -0.666  -5.035  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.054  -2.264  -4.983  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.363  -0.720  -3.627  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.699  -2.068  -2.718  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.781   2.001  -2.322  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.625   1.231  -3.893  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.807   1.659  -3.013  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2   29    3    1                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4                                                            
CONECT    6   10    7    4                                                  
CONECT    7    8    6   29                                                  
CONECT    8    9    7   35   36                                             
CONECT    9   10    8   37   15                                             
CONECT   10   11    9    6   12                                             
CONECT   11   10   38   39   40                                             
CONECT   12   13   10   41   42                                             
CONECT   13   12   14   43   44                                             
CONECT   14   15   27   13   45                                             
CONECT   15   17   14   16    9                                             
CONECT   16   15   46   47   48                                             
CONECT   17   15   18   49   50                                             
CONECT   18   19   17   51   52                                             
CONECT   19   20   53   27   18                                             
CONECT   20   19   23   21   22                                             
CONECT   21   20   54   55   56                                             
CONECT   22   20   57   58   59                                             
CONECT   23   25   20   24   60                                             
CONECT   24   23   61                                                       
CONECT   25   26   23   62   63                                             
CONECT   26   27   25   64   65                                             
CONECT   27   26   28   14   19                                             
CONECT   28   27   66   67   68                                             
CONECT   29    7    2   30                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    8                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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   -3.6983    0.3579    5.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7305   -0.5101    3.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.2623    3.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444    0.5858    3.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687    0.3044    1.6272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0399   -0.9080    1.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4284   -2.2998    1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8414   -0.9097    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.0400   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    0.0465   -0.8920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0224    0.2944    0.4740 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6082    1.7202    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -0.7170    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.4956   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -0.5788   -1.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8083   -1.8985   -2.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.1208   -3.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4935   -3.3376   -3.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772   -1.5190   -4.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319   -1.1298   -3.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2088    1.2627   -2.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3427    0.7671    5.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8392   -2.6770    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7811   -2.3121    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -1.7387    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    0.0099    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.9880   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4605   -2.0392   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8921   -1.4336    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4193    0.5278   -4.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0493   -3.9329   -3.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597   -0.6655   -5.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539   -2.2638   -4.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.7200   -3.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -2.0679   -2.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    2.0010   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.2310   -3.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.6588   -3.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 19 20  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 20  1  0
 17 15  1  0
 23 24  1  0
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 20 21  1  6
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 10  9  1  0
 14 15  1  0
 20 22  1  0
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  9  8  1  0
  8  7  1  0
  6 10  1  0
  9 37  1  6
 27 14  1  0
  6  7  2  0
 15 16  1  6
  7 29  1  0
 19 27  1  0
 29  2  1  0
 19 18  1  0
  2  3  2  0
 18 17  1  0
  3  4  1  0
  4  6  1  0
 14 13  1  0
  2  1  1  0
 15  9  1  0
 29 30  2  0
 10 12  1  0
  4  5  2  0
 18 51  1  0
 18 52  1  0
 17 49  1  0
 17 50  1  0
 14 45  1  6
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 26 64  1  0
 26 65  1  0
 25 62  1  0
 25 63  1  0
 23 60  1  6
 24 61  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
  8 35  1  0
  8 36  1  0
  3 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₃

Average Mass

410.5980 Da

Monoisotopic Mass

410.28210 Da

IUPAC Name

(1S,2S,10S,13S,14S,17S,19R)-17-hydroxy-1,6,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4(9),6-diene-5,8-dione

Traditional Name

(1S,2S,10S,13S,14S,17S,19R)-17-hydroxy-1,6,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosa-4(9),6-diene-5,8-dione

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@]4([H])C([H])([H])C5=C(C(=O)C([H])=C(C5=O)C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H38O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-21,29H,7-12,14H2,1-6H3/t18-,19+,20-,21-,25+,26-,27-/m0/s1

InChI Key

CCDPFNRYKYEVHN-OHTCGOCVSA-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
Stypopodium flabelliforme	JEOL database	Sabry, O. M. M., et al, J. Nat. Prod. ,68, 1022 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
20-oxosteroid
3-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Oxosteroid
Steroid
Cyclic alcohol
Ketone
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
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	4.47	ALOGPS
logP	5.45	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.35 m³·mol⁻¹	ChemAxon
Polarizability	48.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

9375786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11200717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sabry, O. M. M., et al. (2005). Sabry, O. M. M., et al, J. Nat. Prod. ,68, 1022 (2005). J. Nat. Prod..

Showing NP-Card for flabellinone (NP0028237)

MOL for NP0028237 (flabellinone)

3D MOL for NP0028237 (flabellinone)

3D SDF for NP0028237 (flabellinone)

3D-SDF for NP0028237 (flabellinone)

PDB for NP0028237 (flabellinone)

3D PDB for NP0028237 (flabellinone)

SMILES for NP0028237 (flabellinone)

INCHI for NP0028237 (flabellinone)

Structure for NP0028237 (flabellinone)

3D Structure for NP0028237 (flabellinone)