Np mrd loader

Showing NP-Card for upunaphenol L (NP0024929)

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Record Information
Version2.0
Created at2021-06-19 17:10:51 UTC
Updated at2021-06-29 23:49:33 UTC
NP-MRD IDNP0024929
Secondary Accession NumbersNone
Natural Product Identification
Common Nameupunaphenol L
Provided ByJEOL DatabaseJEOL Logo
Description upunaphenol L is found in Upuna borneensis (Dipterocarpaceae). upunaphenol L was first documented in 2007 (Ito, T., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0024929 (upunaphenol L)


  Mrv1652306192119103D          

127140  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0024929 (upunaphenol L)

     RDKit          3D

127140  0  0  0  0  0  0  0  0999 V2000
   -2.7380    2.7269    3.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    2.4896    2.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    3.5387    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    3.0007    0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9417    2.8704    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    3.8501    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715    3.7700    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0024929 (upunaphenol L)


  Mrv1652306192119103D          

127140  0  0  0  0            999 V2000
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    1.0484    3.4725    6.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    4.7588    7.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9741   -6.2069    1.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403   -7.3244    1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C([H])C(=C2[C@]1([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]1([H])C2=C3C4=C(O[C@@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@]4([H])C4=C([H])C(O[H])=C([H])C(O[H])=C4[C@@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]3([H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2OC(=O)C([H])([H])[C@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C65H48O14/c66-35-11-1-29(2-12-35)44-28-49(76)78-64-57(44)65-61-56(63(79-65)33-9-19-39(70)20-10-33)45-24-42(73)26-47(75)53(45)50(30-3-13-36(67)14-4-30)58-51(31-5-15-37(68)16-6-31)55(60(64)59(58)61)46-25-43(74)27-48-54(46)52(34-21-40(71)23-41(72)22-34)62(77-48)32-7-17-38(69)18-8-32/h1-27,44,50-52,55-56,58,62-63,66-75H,28H2/t44-,50-,51+,52+,55+,56-,58-,62-,63+/m1/s1

> <INCHI_KEY>
SAHXXCPYSZFDBD-AUVZMUCNSA-N

> <FORMULA>
C65H48O14

> <MOLECULAR_WEIGHT>
1053.085

> <EXACT_MASS>
1052.304406226

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
109.62682664251328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8R,9S,10R,11R,17R,21R)-11-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-8,10,17,21-tetrakis(4-hydroxyphenyl)-14,20-dioxahexacyclo[10.9.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{19,22}]tricosa-2,4,6,12(23),13(18),19(22)-hexaen-15-one

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
11.764108431333332

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.015019620040354

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.630813095326237

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4538165497299085

> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999995

> <JCHEM_REFRACTIVITY>
292.1508999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9S,10R,11R,17R,21R)-11-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-8,10,17,21-tetrakis(4-hydroxyphenyl)-14,20-dioxahexacyclo[10.9.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{19,22}]tricosa-2,4,6,12(23),13(18),19(22)-hexaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0024929 (upunaphenol L)

     RDKit          3D

127140  0  0  0  0  0  0  0  0999 V2000
   -2.7380    2.7269    3.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760    2.4896    2.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    3.5387    1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    3.0007    0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9417    2.8704    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863    3.8501    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1715    3.7700    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7247    2.7129    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0813    2.6716    0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9144    1.7317    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    1.8114    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.7341   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.2955   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0024929 (upunaphenol L)

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  O   UNK     0      -2.738   2.727   3.864  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.576   2.490   2.670  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.737   3.539   1.609  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.433   3.001   0.366  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.942   2.870   0.552  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.786   3.850   0.002  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.172   3.770   0.158  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.725   2.713   0.866  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.081   2.672   0.994  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.914   1.732   1.424  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.528   1.811   1.268  0.00  0.00           C+0
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HETATM   24  C   UNK     0      -3.046  -1.932   5.174  0.00  0.00           C+0
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HETATM   31  O   UNK     0       4.835  -0.997   2.386  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.852  -3.054   3.136  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.739  -3.706   3.653  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.840  -5.052   3.863  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.563  -3.015   3.943  0.00  0.00           C+0
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HETATM   46  C   UNK     0      -0.442  -3.900   0.663  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.928  -4.010   0.389  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.632  -5.166   0.734  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.974  -6.207   1.378  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.640  -7.324   1.785  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.380  -6.121   1.663  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.085  -4.972   1.305  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.964  -2.043  -1.095  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.454  -2.894  -2.310  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.559  -2.857  -3.566  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.414  -1.874  -3.809  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.189  -1.902  -4.972  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.008  -2.918  -5.901  0.00  0.00           C+0
HETATM   59  O   UNK     0       1.787  -2.905  -7.019  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.062  -3.910  -5.688  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.714  -3.878  -4.526  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.950  -2.725  -2.664  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.811  -3.835  -2.541  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.309  -5.028  -2.098  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.164  -3.749  -2.852  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.683  -2.541  -3.283  0.00  0.00           C+0
HETATM   67  O   UNK     0      -7.019  -2.492  -3.559  0.00  0.00           O+0
HETATM   68  C   UNK     0      -4.874  -1.415  -3.416  0.00  0.00           C+0
HETATM   69  C   UNK     0      -3.499  -1.481  -3.120  0.00  0.00           C+0
HETATM   70  C   UNK     0      -2.607  -0.239  -3.184  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.175   1.153  -3.607  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.222   1.916  -4.532  0.00  0.00           C+0
HETATM   73  C   UNK     0      -1.581   3.103  -4.143  0.00  0.00           C+0
HETATM   74  C   UNK     0      -0.712   3.766  -5.014  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.481   3.245  -6.282  0.00  0.00           C+0
HETATM   76  O   UNK     0       0.359   3.860  -7.161  0.00  0.00           O+0
HETATM   77  C   UNK     0      -1.107   2.076  -6.692  0.00  0.00           C+0
HETATM   78  C   UNK     0      -1.976   1.415  -5.824  0.00  0.00           C+0
HETATM   79  O   UNK     0      -3.475   1.930  -2.409  0.00  0.00           O+0
HETATM   80  H   UNK     0      -3.294   4.384   2.030  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.729   3.900   1.365  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.259   3.746  -0.424  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.373   4.684  -0.561  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.816   4.531  -0.274  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.315   1.894   1.526  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.336   0.899   1.979  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.920   1.025   1.710  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.021  -1.295   1.443  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.645  -2.307   1.859  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.313  -2.685   4.908  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.527  -2.002   6.141  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.334   0.178   3.617  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.602   0.096   3.004  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.582  -1.609   2.281  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.752  -3.621   2.925  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.940  -5.409   3.974  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.710  -3.543   4.361  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.991  -1.256   6.167  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.645   0.517   6.334  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.102   2.865   6.948  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.526   5.270   7.124  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.077   3.799   6.511  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.548   1.478   5.910  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.313  -2.969   0.288  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.476  -3.198  -0.081  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.695  -5.221   0.518  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.584  -7.208   1.580  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.887  -6.941   2.163  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.148  -4.920   1.536  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.118  -1.885  -1.172  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.299  -3.928  -1.971  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.581  -1.053  -3.118  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.930  -1.128  -5.153  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.549  -3.669  -7.569  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.088  -4.712  -6.403  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.450  -4.665  -4.367  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.032  -5.674  -2.037  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.825  -4.604  -2.756  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.262  -1.578  -3.783  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.338  -0.487  -3.726  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.748  -0.469  -3.812  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.112   1.077  -4.166  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.749   3.526  -3.155  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.229   4.681  -4.685  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.728   4.651  -6.736  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.916   1.678  -7.685  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.455   0.498  -6.164  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   18    3    1                                                  
CONECT    3    2    4   80   81                                             
CONECT    4    5    3   12   82                                             
CONECT    5   11    4    6                                                  
CONECT    6    5    7   83                                                  
CONECT    7    6    8   84                                                  
CONECT    8    9    7   10                                                  
CONECT    9    8   85                                                       
CONECT   10   11    8   86                                                  
CONECT   11   10    5   87                                                  
CONECT   12   17   13    4                                                  
CONECT   13   12   14   79                                                  
CONECT   14   15   13   70                                                  
CONECT   15   14   16   53                                                  
CONECT   16   17   15   19                                                  
CONECT   17   12   18   16                                                  
CONECT   18    2   17                                                       
CONECT   19   20   88   45   16                                             
CONECT   20   26   21   19                                                  
CONECT   21   22   20   89                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   90                                                       
CONECT   24   25   22   91                                                  
CONECT   25   24   26   44                                                  
CONECT   26   20   25   27                                                  
CONECT   27   26   36   28   92                                             
CONECT   28   29   35   27                                                  
CONECT   29   28   30   93                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   94                                                       
CONECT   32   30   33   95                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33   96                                                       
CONECT   35   33   28   97                                                  
CONECT   36   27   44   37   98                                             
CONECT   37   38   43   36                                                  
CONECT   38   37   39   99                                                  
CONECT   39   38   40  100                                                  
CONECT   40   39   42   41                                                  
CONECT   41   40  101                                                       
CONECT   42   40   43  102                                                  
CONECT   43   42   37  103                                                  
CONECT   44   36   25                                                       
CONECT   45   53   19   46  104                                             
CONECT   46   47   52   45                                                  
CONECT   47   46   48  105                                                  
CONECT   48   47   49  106                                                  
CONECT   49   48   51   50                                                  
CONECT   50   49  107                                                       
CONECT   51   49   52  108                                                  
CONECT   52   51   46  109                                                  
CONECT   53  110   15   45   54                                             
CONECT   54   55   62  111   53                                             
CONECT   55   56   61   54                                                  
CONECT   56   55   57  112                                                  
CONECT   57   56   58  113                                                  
CONECT   58   57   60   59                                                  
CONECT   59   58  114                                                       
CONECT   60   58   61  115                                                  
CONECT   61   60   55  116                                                  
CONECT   62   63   69   54                                                  
CONECT   63   65   62   64                                                  
CONECT   64   63  117                                                       
CONECT   65   66   63  118                                                  
CONECT   66   68   65   67                                                  
CONECT   67   66  119                                                       
CONECT   68   69   66  120                                                  
CONECT   69   68   62   70                                                  
CONECT   70   69   71   14  121                                             
CONECT   71   72   79   70  122                                             
CONECT   72   73   78   71                                                  
CONECT   73   72   74  123                                                  
CONECT   74   73   75  124                                                  
CONECT   75   74   77   76                                                  
CONECT   76   75  125                                                       
CONECT   77   75   78  126                                                  
CONECT   78   77   72  127                                                  
CONECT   79   13   71                                                       
CONECT   80    3                                                            
CONECT   81    3                                                            
CONECT   82    4                                                            
CONECT   83    6                                                            
CONECT   84    7                                                            
CONECT   85    9                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   19                                                            
CONECT   89   21                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   27                                                            
CONECT   93   29                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   45                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   50                                                            
CONECT  108   51                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   56                                                            
CONECT  113   57                                                            
CONECT  114   59                                                            
CONECT  115   60                                                            
CONECT  116   61                                                            
CONECT  117   64                                                            
CONECT  118   65                                                            
CONECT  119   67                                                            
CONECT  120   68                                                            
CONECT  121   70                                                            
CONECT  122   71                                                            
CONECT  123   73                                                            
CONECT  124   74                                                            
CONECT  125   76                                                            
CONECT  126   77                                                            
CONECT  127   78                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  280    0
END
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3D PDB for NP0024929 (upunaphenol L)

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SMILES for NP0024929 (upunaphenol L)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C([H])C(=C2[C@]1([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]1([H])C2=C3C4=C(O[C@@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@]4([H])C4=C([H])C(O[H])=C([H])C(O[H])=C4[C@@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]3([H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2OC(=O)C([H])([H])[C@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0024929 (upunaphenol L)
InChI=1S/C65H48O14/c66-35-11-1-29(2-12-35)44-28-49(76)78-64-57(44)65-61-56(63(79-65)33-9-19-39(70)20-10-33)45-24-42(73)26-47(75)53(45)50(30-3-13-36(67)14-4-30)58-51(31-5-15-37(68)16-6-31)55(60(64)59(58)61)46-25-43(74)27-48-54(46)52(34-21-40(71)23-41(72)22-34)62(77-48)32-7-17-38(69)18-8-32/h1-27,44,50-52,55-56,58,62-63,66-75H,28H2/t44-,50-,51+,52+,55+,56-,58-,62-,63+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC65H48O14
Average Mass1053.0850 Da
Monoisotopic Mass1052.30441 Da
IUPAC Name(1R,8R,9S,10R,11R,17R,21R)-11-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-8,10,17,21-tetrakis(4-hydroxyphenyl)-14,20-dioxahexacyclo[10.9.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{19,22}]tricosa-2,4,6,12(23),13(18),19(22)-hexaen-15-one
Traditional Name(1R,8R,9S,10R,11R,17R,21R)-11-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-4,6-dihydroxy-8,10,17,21-tetrakis(4-hydroxyphenyl)-14,20-dioxahexacyclo[10.9.2.0^{2,7}.0^{9,23}.0^{13,18}.0^{19,22}]tricosa-2,4,6,12(23),13(18),19(22)-hexaen-15-one
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C([H])C(=C2[C@]1([H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H])[C@]1([H])C2=C3C4=C(O[C@@]([H])(C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@]4([H])C4=C([H])C(O[H])=C([H])C(O[H])=C4[C@@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@]3([H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C1=C2OC(=O)C([H])([H])[C@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
InChI Identifier
InChI=1S/C65H48O14/c66-35-11-1-29(2-12-35)44-28-49(76)78-64-57(44)65-61-56(63(79-65)33-9-19-39(70)20-10-33)45-24-42(73)26-47(75)53(45)50(30-3-13-36(67)14-4-30)58-51(31-5-15-37(68)16-6-31)55(60(64)59(58)61)46-25-43(74)27-48-54(46)52(34-21-40(71)23-41(72)22-34)62(77-48)32-7-17-38(69)18-8-32/h1-27,44,50-52,55-56,58,62-63,66-75H,28H2/t44-,50-,51+,52+,55+,56-,58-,62-,63+/m1/s1
InChI KeySAHXXCPYSZFDBD-AUVZMUCNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Upuna borneensisJEOL database
    • Ito, T., et al, Chem. Pharm. Bull. 55, 1535 (2007)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.77ALOGPS
logP11.76ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)8.63ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area247.06 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity292.15 m³·mol⁻¹ChemAxon
Polarizability109.63 ųChemAxon
Number of Rings14ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Ito, T., et al. (2007). Ito, T., et al, Chem. Pharm. Bull. 55, 1535 (2007). Chem. Pharm. Bull..