NP-MRD: Showing NP-Card for (-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside (NP0041651)

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Record Information

Version

2.0

Created at

2021-06-20 23:30:40 UTC

Updated at

2021-06-30 00:16:17 UTC

NP-MRD ID

NP0041651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside

Provided By

JEOL Database JEOL Logo

Description

(-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside is found in Brillantaisia owariensis. (-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside was first documented in 2012 (Asai, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101303D          

 62 63  0  0  0  0            999 V2000
   -1.8123    3.9757   -4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    3.7098   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    4.9502   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    2.4866   -3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6668    0.1795   -1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101303D          

 62 63  0  0  0  0            999 V2000
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    1.3640    0.0183   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -1.4498   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6602    0.5845    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.4028    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.3907    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.4129    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
 21 22  1  0  0  0  0
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 11 10  1  0  0  0  0
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 14 15  1  0  0  0  0
 20  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 21 20  1  0  0  0  0
  4  2  2  3  0  0  0
  2  1  1  0  0  0  0
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  7  9  1  1  0  0  0
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  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-/m1/s1

> <INCHI_KEY>
QZHVNXNQIQXHJI-FVVROYIQSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.514

> <EXACT_MASS>
368.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91346458447303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-methyl-6-{[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.1880398336666653

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.272388914292225

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223953287685571

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121828032885173

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
103.05710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-methyl-6-{[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 14 15  1  0
 20  7  1  0
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  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
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      -1.812   3.976  -4.182  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.454   3.710  -3.594  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.359   4.950  -3.327  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.037   2.487  -3.313  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.614   1.161  -3.592  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.432   0.559  -2.435  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667   0.180  -1.126  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.608  -0.614  -1.472  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.385   1.445  -0.491  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.713   1.544   0.425  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.608   0.625   1.509  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.737   0.717   2.393  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.627  -0.431   3.389  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.717   2.095   3.082  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.525   2.241   3.868  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.761   3.205   2.025  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.047   3.230   1.387  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.680   2.994   0.961  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.883   3.936  -0.107  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.592  -0.660  -0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.946  -2.073  -0.683  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.981  -2.774   0.153  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.741  -2.159   1.077  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.734  -2.906   1.919  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.642  -0.676   1.331  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.882   0.083   0.238  0.00  0.00           C+0
HETATM   27  H   UNK     0      -1.712   4.400  -5.186  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.435   3.080  -4.255  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.358   4.692  -3.558  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.152   5.590  -2.600  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.499   5.518  -4.253  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.353   4.718  -2.929  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.032   2.414  -2.875  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.162   0.456  -3.912  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.272   1.248  -4.465  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.228   1.276  -2.192  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.924  -0.329  -2.845  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.364   0.018  -1.949  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.392  -1.450  -2.145  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.076  -1.028  -0.572  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.641   1.380  -0.134  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.660   0.585   1.814  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.442  -0.403   4.119  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.665  -1.391   2.862  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.671  -0.413   3.924  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.576   2.183   3.756  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.178   1.726   3.427  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.620   4.186   2.494  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.944   3.873   0.654  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.306   3.200   1.395  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.215   3.690  -0.781  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.038  -0.818   0.767  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.042  -2.692  -0.687  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.321  -2.046  -1.710  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.091  -3.843  -0.018  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.740  -3.978   1.696  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.744  -2.522   1.746  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.494  -2.788   2.981  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.144  -0.521   2.296  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.647  -0.245   1.414  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.658   1.091   0.602  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.539   0.195  -0.634  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    5    2   33                                                  
CONECT    5    6    4   34   35                                             
CONECT    6    7    5   36   37                                             
CONECT    7   20    8    6    9                                             
CONECT    8    7   38   39   40                                             
CONECT    9    7   10                                                       
CONECT   10   11   18    9   41                                             
CONECT   11   12   10                                                       
CONECT   12   14   11   13   42                                             
CONECT   13   12   43   44   45                                             
CONECT   14   16   12   15   46                                             
CONECT   15   14   47                                                       
CONECT   16   14   18   17   48                                             
CONECT   17   16   49                                                       
CONECT   18   19   10   16   50                                             
CONECT   19   18   51                                                       
CONECT   20   26    7   21   52                                             
CONECT   21   22   20   53   54                                             
CONECT   22   21   23   55                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   56   57   58                                             
CONECT   25   26   23   59   60                                             
CONECT   26   20   25   61   62                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -1.8123    3.9757   -4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535    3.7098   -3.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    4.9502   -3.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    2.4866   -3.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6140    1.1609   -3.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.5589   -2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.1795   -1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3845    1.4451   -0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    1.5443    0.4254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075    0.6250    1.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6268   -0.4311    3.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6420   -0.6760    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    0.0825    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3577    4.6917   -3.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518    5.5896   -2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    5.5178   -4.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    4.7182   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    2.4143   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    0.4556   -3.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2719    1.2484   -4.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    1.2755   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -0.3286   -2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    0.0183   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921   -1.4498   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762   -1.0275   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.3801   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    0.5845    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.4028    4.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.3907    2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.4129    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    2.1827    3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    1.7262    3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201    4.1861    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    3.8730    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    3.2002    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    3.6899   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382   -0.8183    0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -2.6917   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -2.0458   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911   -3.8427   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7401   -3.9778    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441   -2.5223    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -2.7879    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -0.5206    2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -0.2445    1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    1.0913    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.1946   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0
 14 12  1  0
 12 11  1  0
 21 22  1  0
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 25 23  1  0
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 11 10  1  0
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 14 15  1  0
 20  7  1  0
  7  8  1  0
  7  6  1  0
 18 19  1  0
  6  5  1  0
  5  4  1  0
 21 20  1  0
  4  2  2  3
  2  1  1  0
 10 18  1  0
  2  3  1  0
  7  9  1  1
 18 16  1  0
 20 52  1  1
 12 13  1  0
 10  9  1  0
 16 17  1  0
 15 47  1  0
 17 49  1  0
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 16 48  1  1
 18 50  1  1
 19 51  1  0
 13 43  1  0
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  8 38  1  0
  8 39  1  0
  8 40  1  0
  6 36  1  0
  6 37  1  0
  5 34  1  0
  5 35  1  0
  4 33  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₅

Average Mass

368.5140 Da

Monoisotopic Mass

368.25627 Da

IUPAC Name

(2R,3R,4R,5R,6S)-2-methyl-6-{[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3R,4R,5R,6S)-2-methyl-6-{[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16-,17+,18-,19-,20+,21-/m1/s1

InChI Key

QZHVNXNQIQXHJI-FVVROYIQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ (C)/ CDCl₃-CD₃OD(9:1)(H), 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
Brillantaisia owariensis	JEOL database	Asai, T., et al, Phytochem. Lett. 5, 376(2012)

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	2.82	ALOGPS
logP	3.19	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.06 m³·mol⁻¹	ChemAxon
Polarizability	41.91 Å³	ChemAxon
Number of Rings	2	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

Asai, T., et al. (2012). Asai, T., et al, Phytochem. Lett. 5, 376(2012). Phytochem..

Showing NP-Card for (-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside (NP0041651)

MOL for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

3D MOL for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

3D SDF for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

3D-SDF for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

PDB for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

3D PDB for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

SMILES for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

INCHI for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

Structure for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)

3D Structure for NP0041651 ((-)-epi-alpha-bisabolol 6-deoxy-beta-D-gulopyranoside)