NP-MRD: Showing NP-Card for teuluteumin B (NP0039446)

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Record Information

Version

2.0

Created at

2021-06-20 21:52:32 UTC

Updated at

2021-06-30 00:12:47 UTC

NP-MRD ID

NP0039446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

teuluteumin B

Provided By

JEOL Database JEOL Logo

Description

teuluteumin B is found in Teucrium luteum subsp. flavovirens. teuluteumin B was first documented in 2010 (Castro, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123523D          

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M  END

     RDKit          3D

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  Mrv1652306202123523D          

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    0.9756    1.0523    2.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5891    0.2820    0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2388    7.2004    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    5.1114   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.8785   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    2.3600   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -0.0654   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.2264   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    1.7627   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.3110   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.6964   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.0166   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -2.8202    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.8764   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1576   -0.6326    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -2.9362    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2788   -3.4513    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -3.7226    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -3.6658    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -4.9318    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.7715    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.4612    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.6464    3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    2.0431    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.2285    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.0003    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 25 26  1  0  0  0  0
 31 63  1  6  0  0  0
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 29 30  1  0  0  0  0
 28 25  2  0  0  0  0
 25 19  1  0  0  0  0
 31 30  1  0  0  0  0
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 31 12  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 13  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
 19 20  1  1  0  0  0
  8  7  2  0  0  0  0
 13 14  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
 12 11  1  6  0  0  0
 26 27  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6 10  2  0  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
 21 22  1  0  0  0  0
 11  5  1  0  0  0  0
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  5  4  1  0  0  0  0
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  5 36  1  6  0  0  0
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 23 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[H])C3=C([H])OC([H])=C3[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]12C([H])([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O8/c1-13-19(26)20(27)23(12-30-14(2)25)16(10-24)5-4-6-18(23)22(13)9-17(31-21(22)28-3)15-7-8-29-11-15/h5,7-8,11,13,17-21,24,26-27H,4,6,9-10,12H2,1-3H3/t13-,17-,18-,19+,20-,21-,22-,23+/m1/s1

> <INCHI_KEY>
XIHPRVOVLWHVMX-VODBICGVSA-N

> <FORMULA>
C23H32O8

> <MOLECULAR_WEIGHT>
436.501

> <EXACT_MASS>
436.20971799

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.38842151964167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,2S,2'R,3S,4S,4aR,5'R,8aS)-5'-(furan-3-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2'-methoxy-2-methyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-yl]methyl acetate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.46646654433333234

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.718226735574216

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.4231185836762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7385062245576854

> <JCHEM_POLAR_SURFACE_AREA>
118.59000000000002

> <JCHEM_REFRACTIVITY>
110.42149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,2'R,3S,4S,4aR,5'R,8aS)-5'-(furan-3-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2'-methoxy-2-methyl-2,3,4,7,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-4a-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.9247    2.2039   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    1.1657   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5263    0.2430   -1.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8697   -1.8600    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -3.3552    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.9725    1.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0161    0.2725    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    1.0523    2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.2820    0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8617   -3.8961    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2936   -4.9318    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0120    0.4612    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.6464    3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    2.0431    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.2285    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.0003    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 25 26  1  0
 31 63  1  6
 29 28  1  0
 29 30  1  0
 28 25  2  0
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 31 30  1  0
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 31 12  1  0
 19 17  1  0
 17 15  1  0
 15 13  1  0
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 17 18  1  0
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  5  6  1  0
 15 16  1  0
  6 10  2  0
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  2  1  1  0
 10  9  1  0
 21 22  1  0
 11  5  1  0
 22 23  1  0
  5  4  1  0
 22 24  2  0
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 10 39  1  0
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  7 37  1  0
 11 40  1  0
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  3 35  1  1
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 23 53  1  0
 23 54  1  0
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  C   UNK     0      -3.487   2.350   0.786  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.497   1.533   0.167  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.209   2.128   0.206  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.185   3.279  -0.636  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.160   3.502  -1.067  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.775   4.680  -0.378  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.265   5.421   0.729  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.184   6.406   1.001  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.228   6.329   0.137  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.972   5.291  -0.698  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.925   2.204  -0.828  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.109   1.166  -0.304  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.526   0.243  -1.518  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.317   0.933  -2.643  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.216  -1.084  -1.118  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.560  -0.932  -0.678  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.380  -1.881  -0.100  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.858  -2.225  -0.749  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.099  -1.093   1.217  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.397  -0.884   2.058  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.211  -2.067   2.085  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.489  -1.860   2.508  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.282  -3.123   2.371  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.931  -0.809   2.952  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.870  -1.860   2.178  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.730  -3.355   2.324  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.325  -3.973   1.190  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.792  -1.208   2.918  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.016   0.273   2.909  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.976   1.052   2.105  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.589   0.282   0.819  0.00  0.00           C+0
HETATM   32  H   UNK     0      -3.594   3.301   0.256  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.238   2.526   1.837  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.442   1.819   0.741  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.998   2.468   1.225  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.116   3.725  -2.140  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.666   5.258   1.254  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.239   7.200   1.732  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.724   5.111  -1.455  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.410   1.879  -1.756  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.757   2.360  -0.134  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.418  -0.065  -1.992  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.506   0.226  -3.460  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.753   1.763  -3.077  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.288   1.311  -2.314  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.277  -1.696  -2.027  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.723   0.017  -0.492  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.905  -2.820   0.111  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.294  -2.876  -0.155  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.982  -0.059   1.669  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.158  -0.633   3.099  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.317  -2.936   2.672  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.862  -3.896   3.019  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.279  -3.451   1.329  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.245  -3.723   3.219  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.314  -3.666   2.397  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.294  -4.932   1.355  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.453  -1.772   3.575  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.012   0.461   2.489  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.029   0.646   3.939  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.387   2.043   1.890  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.094   1.228   2.731  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.550  -0.000   0.354  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1                                                       
CONECT    3    4   12    2   35                                             
CONECT    4    3    5                                                       
CONECT    5    6   11    4   36                                             
CONECT    6    7    5   10                                                  
CONECT    7    8    6   37                                                  
CONECT    8    9    7   38                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   39                                                  
CONECT   11   12    5   40   41                                             
CONECT   12   31   13    3   11                                             
CONECT   13   15   12   14   42                                             
CONECT   14   13   43   44   45                                             
CONECT   15   17   13   16   46                                             
CONECT   16   15   47                                                       
CONECT   17   19   15   18   48                                             
CONECT   18   17   49                                                       
CONECT   19   25   31   17   20                                             
CONECT   20   19   21   50   51                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   52   53   54                                             
CONECT   24   22                                                            
CONECT   25   26   28   19                                                  
CONECT   26   25   27   55   56                                             
CONECT   27   26   57                                                       
CONECT   28   29   25   58                                                  
CONECT   29   28   30   59   60                                             
CONECT   30   29   31   61   62                                             
CONECT   31   63   30   19   12                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
   -3.4872    2.3499    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    1.5332    0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    2.1276    0.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1849    3.2791   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    3.5021   -1.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7745    4.6802   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    5.4211    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    6.4058    1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    6.3290    0.1374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    5.2914   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.2039   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089    1.1657   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5263    0.2430   -1.5183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3169    0.9328   -2.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -1.0837   -1.1180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5597   -0.9315   -0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.8808   -0.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8582   -2.2250   -0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.0926    1.2173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3975   -0.8837    2.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114   -2.0673    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -1.8601    2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819   -3.1232    2.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.8093    2.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -1.8600    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304   -3.3552    2.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253   -3.9725    1.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -1.2082    2.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    0.2725    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    1.0523    2.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.2820    0.8194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5942    3.3010    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    2.5257    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4418    1.8189    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983    2.4679    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    3.7249   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    5.2583    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    7.2004    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    5.1114   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.8785   -1.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    2.3600   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -0.0654   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064    0.2264   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    1.7627   -3.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.3110   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -1.6964   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229    0.0166   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -2.8202    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.8764   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -0.0585    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1576   -0.6326    3.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3166   -2.9362    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -3.8961    3.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -3.4513    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -3.7226    3.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -3.6658    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -4.9318    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.7715    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.4612    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.6464    3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865    2.0431    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    1.2285    2.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495   -0.0003    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
 25 26  1  0
 31 63  1  6
 29 28  1  0
 29 30  1  0
 28 25  2  0
 25 19  1  0
 31 30  1  0
 31 19  1  0
 31 12  1  0
 19 17  1  0
 17 15  1  0
 15 13  1  0
 12 13  1  0
  3 12  1  0
 17 18  1  0
  9  8  1  0
 19 20  1  1
  8  7  2  0
 13 14  1  0
  7  6  1  0
 20 21  1  0
 12 11  1  6
 26 27  1  0
  5  6  1  0
 15 16  1  0
  6 10  2  0
  3  2  1  0
  2  1  1  0
 10  9  1  0
 21 22  1  0
 11  5  1  0
 22 23  1  0
  5  4  1  0
 22 24  2  0
  5 36  1  6
 10 39  1  0
  8 38  1  0
  7 37  1  0
 11 40  1  0
 11 41  1  0
  3 35  1  1
 29 59  1  0
 29 60  1  0
 28 58  1  0
 30 61  1  0
 30 62  1  0
 17 48  1  1
 15 46  1  6
 13 42  1  6
 26 55  1  0
 26 56  1  0
 18 49  1  0
 20 50  1  0
 20 51  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 27 57  1  0
 16 47  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₈

Average Mass

436.5010 Da

Monoisotopic Mass

436.20972 Da

IUPAC Name

[(1S,2S,2'R,3S,4S,4aR,5'R,8aS)-5'-(furan-3-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2'-methoxy-2-methyl-3,4,4a,7,8,8a-hexahydro-2H-spiro[naphthalene-1,3'-oxolane]-4a-yl]methyl acetate

Traditional Name

(1S,2S,2'R,3S,4S,4aR,5'R,8aS)-5'-(furan-3-yl)-3,4-dihydroxy-5-(hydroxymethyl)-2'-methoxy-2-methyl-2,3,4,7,8,8a-hexahydrospiro[naphthalene-1,3'-oxolane]-4a-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[H])C3=C([H])OC([H])=C3[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]12C([H])([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C23H32O8/c1-13-19(26)20(27)23(12-30-14(2)25)16(10-24)5-4-6-18(23)22(13)9-17(31-21(22)28-3)15-7-8-29-11-15/h5,7-8,11,13,17-21,24,26-27H,4,6,9-10,12H2,1-3H3/t13-,17-,18-,19+,20-,21-,22-,23+/m1/s1

InChI Key

XIHPRVOVLWHVMX-VODBICGVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Teucrium luteum subsp. flavovirens	JEOL database	Castro, A., et al, J. Nat. Prod. 73, 962 (2010)

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	1.4	ALOGPS
logP	0.47	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.42 m³·mol⁻¹	ChemAxon
Polarizability	45.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Castro, A., et al. (2010). Castro, A., et al, J. Nat. Prod. 73, 962 (2010). J. Nat. Prod..

Showing NP-Card for teuluteumin B (NP0039446)

MOL for NP0039446 (teuluteumin B)

3D MOL for NP0039446 (teuluteumin B)

3D SDF for NP0039446 (teuluteumin B)

3D-SDF for NP0039446 (teuluteumin B)

PDB for NP0039446 (teuluteumin B)

3D PDB for NP0039446 (teuluteumin B)

SMILES for NP0039446 (teuluteumin B)

INCHI for NP0039446 (teuluteumin B)

Structure for NP0039446 (teuluteumin B)

3D Structure for NP0039446 (teuluteumin B)