NP-MRD: Showing NP-Card for (13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol (NP0213536)

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Record Information

Version

2.0

Created at

2022-09-05 12:33:20 UTC

Updated at

2022-09-05 12:33:21 UTC

NP-MRD ID

NP0213536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol

Description

(13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol is found in Grevillea robusta. (13Z,21R)-2-oxatricyclo[20.2.2.1³,⁷]Heptacosa-1(24),3(27),4,6,13,22,25-heptaene-5,21,24,25-tetrol is an weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101263D          

 65 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101263D          

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M  END
> <DATABASE_ID>
NP0213536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C(OC3=C(O[H])C([H])=C(C([H])=C3O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h1-2,14-18,23,27-30H,3-13H2/b2-1-/t23-/m1/s1

> <INCHI_KEY>
ZJBLSUJXIHUWPD-NMQCUQHGSA-N

> <FORMULA>
C26H34O5

> <MOLECULAR_WEIGHT>
426.553

> <EXACT_MASS>
426.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.948907785512475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13Z,21R)-2-oxatricyclo[20.2.2.1^{3,7}]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
6.868045166333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.177693010883084

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588976529483698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0720891891019786

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
124.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13Z,21R)-2-oxatricyclo[20.2.2.1^{3,7}]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.339  -0.566   8.296  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.689  -0.195   7.030  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.306  -1.092   6.159  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.662  -0.681   4.867  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.390   0.639   4.474  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.742   1.520   5.347  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.409   1.107   6.635  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.451   2.828   5.023  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.981   3.059   3.748  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.740   3.858   2.889  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.941   4.354   3.317  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.289   4.137   1.598  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.060   3.624   1.151  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.715   2.847   2.028  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.260   2.577   3.320  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.040   1.850   4.176  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.439   3.907  -0.251  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.568   5.319  -0.420  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.464   3.372  -1.371  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.669   1.856  -1.312  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.398   1.343  -2.557  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.881  -0.105  -2.429  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.762  -1.109  -2.145  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.301  -2.541  -2.118  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.233  -3.512  -1.699  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.102  -4.101  -0.498  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.995  -3.927   0.699  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.364  -2.977   1.720  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.235  -2.747   2.960  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.513  -1.955   2.658  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.336  -1.639   3.914  0.00  0.00           C+0
HETATM   32  H   UNK     0      -1.605  -1.489   8.432  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.515  -2.109   6.477  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.690   0.981   3.487  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.922   1.795   7.319  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.311   4.934   2.632  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.884   4.754   0.929  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.676   2.459   1.698  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.840   1.551   3.718  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.443   3.487  -0.379  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.856   5.689   0.433  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.017   3.647  -2.335  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.438   3.878  -1.350  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.248   1.595  -0.418  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.306   1.362  -1.227  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.271   1.976  -2.756  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.737   1.433  -3.428  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.391  -0.382  -3.360  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.632  -0.163  -1.631  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.020  -1.019  -2.909  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.298  -0.880  -1.178  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.174  -2.596  -1.461  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.656  -2.824  -3.116  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.513  -3.740  -2.460  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.744  -4.773  -0.352  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.154  -4.910   1.157  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.983  -3.572   0.400  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.598  -3.392   2.048  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.143  -2.010   1.250  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.630  -2.200   3.693  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.494  -3.710   3.417  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.257  -1.030   2.126  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.152  -2.538   1.984  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.584  -2.575   4.429  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.294  -1.197   3.614  0.00  0.00           H+0
CONECT    1    2   32                                                       
CONECT    2    1    3    7                                                  
CONECT    3    4    2   33                                                  
CONECT    4    5   31    3                                                  
CONECT    5    4    6   34                                                  
CONECT    6    7    5    8                                                  
CONECT    7    6    2   35                                                  
CONECT    8    6    9                                                       
CONECT    9   15   10    8                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   36                                                       
CONECT   12   13   10   37                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   39                                                       
CONECT   17   13   18   19   40                                             
CONECT   18   17   41                                                       
CONECT   19   17   20   42   43                                             
CONECT   20   19   21   44   45                                             
CONECT   21   20   22   46   47                                             
CONECT   22   23   21   48   49                                             
CONECT   23   22   24   50   51                                             
CONECT   24   23   25   52   53                                             
CONECT   25   26   24   54                                                  
CONECT   26   27   25   55                                                  
CONECT   27   28   26   56   57                                             
CONECT   28   29   27   58   59                                             
CONECT   29   30   28   60   61                                             
CONECT   30   31   29   62   63                                             
CONECT   31    4   30   64   65                                             
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
   -1.3385   -0.5661    8.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -0.1951    7.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -1.0921    6.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6621   -0.6810    4.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.6391    4.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.5202    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.1068    6.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.8284    5.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    3.0593    3.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400    3.8577    2.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    4.3541    3.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887    4.1371    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    3.6235    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    2.8466    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    2.5769    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8497    4.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    3.9069   -0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5683    5.3193   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642    3.3718   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    1.8557   -1.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    1.3427   -2.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812   -0.1049   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -1.1086   -2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006   -2.5410   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -3.5124   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -4.1012   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -3.9268    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -2.9768    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -2.7468    2.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.9548    2.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -1.6388    3.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -1.4893    8.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154   -2.1092    6.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.9807    3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    1.7945    7.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    4.9340    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    4.7536    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6756    2.4592    1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8398    1.5506    3.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    3.4868   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    5.6895    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165    3.6471   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    3.8782   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481    1.5953   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3060    1.3621   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.9755   -2.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.4328   -3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -0.3820   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319   -0.1625   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202   -1.0191   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980   -0.8795   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737   -2.5959   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -2.8241   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -3.7402   -2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -4.7733   -0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -4.9104    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -3.5716    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -3.3915    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -2.0101    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.2000    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -3.7098    3.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -1.0304    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.5378    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.5750    4.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2944   -1.1970    3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
  5  4  2  0
 12 13  1  0
  2  1  1  0
 13 14  2  0
 14 15  1  0
  4 31  1  0
 15  9  2  0
  4  3  1  0
  9 10  1  0
 10 12  2  0
 31 30  1  0
 10 11  1  0
  6  5  1  0
 15 16  1  0
 30 29  1  0
 13 17  1  0
  3  2  2  0
 17 18  1  0
 29 28  1  0
 17 19  1  0
  8  6  1  0
 19 20  1  0
 28 27  1  0
 20 21  1  0
  2  7  1  0
 27 26  1  0
 22 23  1  0
 25 26  2  0
 23 24  1  0
 21 22  1  0
 25 24  1  0
  9  8  1  0
 25 54  1  0
  5 34  1  0
  3 33  1  0
  7 35  1  0
  1 32  1  0
 31 64  1  0
 31 65  1  0
 30 62  1  0
 30 63  1  0
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 28 59  1  0
 27 56  1  0
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 26 55  1  0
 12 37  1  0
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 11 36  1  0
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 18 41  1  0
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 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₅

Average Mass

426.5530 Da

Monoisotopic Mass

426.24062 Da

IUPAC Name

(13Z,21R)-2-oxatricyclo[20.2.2.1^{3,7}]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol

Traditional Name

(13Z,21R)-2-oxatricyclo[20.2.2.1^{3,7}]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C([H])C(OC3=C(O[H])C([H])=C(C([H])=C3O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])=C1[H]

InChI Identifier

InChI=1S/C26H34O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h1-2,14-18,23,27-30H,3-13H2/b2-1-/t23-/m1/s1

InChI Key

ZJBLSUJXIHUWPD-NMQCUQHGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Grevillea robusta	LOTUS Database	35616633

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	6.11	ALOGPS
logP	6.87	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	124.37 m³·mol⁻¹	ChemAxon
Polarizability	47.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

17267244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol (NP0213536)

MOL for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

3D MOL for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

3D SDF for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

3D-SDF for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

PDB for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

3D PDB for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

SMILES for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

INCHI for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

Structure for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)

3D Structure for NP0213536 ((13e,21r)-2-oxatricyclo[20.2.2.1³,⁷]heptacosa-1(24),3,5,7(27),13,22,25-heptaene-5,21,24,25-tetrol)