NP-MRD: Showing NP-Card for morusyunnansin D (NP0036468)

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Record Information

Version

2.0

Created at

2021-06-20 19:38:02 UTC

Updated at

2021-06-30 00:08:08 UTC

NP-MRD ID

NP0036468

Secondary Accession Numbers

None

Natural Product Identification

Common Name

morusyunnansin D

Provided By

JEOL Database JEOL Logo

Description

morusyunnansin D is found in Morus yunnanensis. morusyunnansin D was first documented in 2012 (Hu, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121383D          

 98102  0  0  0  0            999 V2000
    2.6710   -4.1791    5.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.8684    4.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -2.3756    4.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -3.0200    5.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -2.4710    4.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.2597    3.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.7734    3.5062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6835   -0.7373    1.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0190   -2.1098    1.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9191   -3.1634    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -2.8420    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -3.8056    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -5.1087    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -6.0744    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -5.4695    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -4.4998    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5716    0.0956   -3.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4100    1.3921   -4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.1702   -5.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.1932   -4.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    3.4543   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    4.4252   -2.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.3417   -2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    2.6795   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7406    0.9686   -2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -1.5066   -2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -1.2841   -3.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6500   -2.6236   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4494   -3.5096    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -5.6653    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -6.5007    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -5.7985    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.5786   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    0.7329   -3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.2697   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.4114   -4.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -0.2505   -5.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.7205   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.9790   -6.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    3.7614   -4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    6.0945   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    4.8398   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    5.8616   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0228   -2.9350   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4265    0.6368    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.5511    4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121383D          

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 29 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036468

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])[C@]([H])(C1=C([H])C(=C(O[H])C([H])=C1O[H])[C@@]1([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2C([H])([H])C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C(O[H])C(=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29-,40+/m1/s1

> <INCHI_KEY>
DWQWYHOKGGVRQE-VFHLRKMQSA-N

> <FORMULA>
C42H48O8

> <MOLECULAR_WEIGHT>
680.838

> <EXACT_MASS>
680.334918506

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.07569812138327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1R)-1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl]-6-[(2S)-7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
10.109991194000001

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.999736698845583

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9009714631743835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380650269186813

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
199.6139000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R)-1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl]-6-[(2S)-7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

> <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  C   UNK     0       2.671  -4.179   5.514  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.591  -2.868   4.970  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.341  -2.376   4.691  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.150  -3.020   5.032  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.083  -2.471   4.672  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.157  -1.260   3.974  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.509  -0.773   3.506  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.684  -0.737   1.976  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.019  -2.110   1.317  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.919  -3.163   1.367  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.583  -2.842   1.068  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.426  -3.806   1.141  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.102  -5.109   1.494  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.060  -6.074   1.593  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.214  -5.470   1.754  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.215  -4.500   1.682  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.519  -4.857   1.911  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.528  -1.940  -0.117  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.859  -1.080  -1.009  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.322  -0.842  -2.317  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.572   0.096  -3.252  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.737  -0.696  -4.257  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.076   0.285  -5.212  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.410   1.392  -4.449  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.572   2.170  -5.066  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.212   3.193  -4.364  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.883   3.454  -3.030  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.478   4.425  -2.267  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.342   5.342  -2.924  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.107   2.680  -2.392  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.481   2.940  -0.944  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.662   3.866  -0.808  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.702   5.101  -0.268  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.995   5.872  -0.221  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.524   5.835   0.311  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.768   1.672  -3.125  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.741   0.969  -2.465  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.479  -1.507  -2.731  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.952  -1.284  -3.994  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.139  -2.397  -1.886  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.650  -2.624  -0.600  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.322  -3.556   0.142  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.042  -0.585   3.693  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.035   0.636   3.071  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.296  -1.138   4.017  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.575  -0.445   3.584  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.129  -1.022   2.303  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.108  -0.491   1.063  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.711  -1.234  -0.100  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.493   0.831   0.695  0.00  0.00           C+0
HETATM   51  H   UNK     0       2.207  -4.915   4.849  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.730  -4.438   5.607  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.232  -4.216   6.516  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.141  -3.969   5.557  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.990  -3.023   4.913  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.311  -1.375   3.952  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.657   0.238   3.908  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.530  -0.064   1.778  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.817  -0.266   1.502  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.863  -2.467   1.921  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.300  -1.827   0.797  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.449  -3.510   0.934  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.919  -5.665   1.393  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.436  -6.501   2.006  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.529  -5.798   2.162  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.950  -0.579  -0.682  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.306   0.733  -3.763  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.962  -1.270  -3.731  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.342  -1.411  -4.824  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.343  -0.251  -5.827  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.826   0.721  -5.884  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.853   1.979  -6.100  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.975   3.761  -4.886  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.649   6.095  -2.191  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.246   4.840  -3.282  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.826   5.862  -3.738  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.732   1.990  -0.454  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.394   3.289  -0.388  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.587   3.444  -1.200  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.830   5.312  -0.654  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.256   6.109   0.816  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.898   6.809  -0.779  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.713   6.077   1.362  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.362   6.771  -0.234  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.409   5.271   0.271  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.774  -1.792  -4.106  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.023  -2.935  -2.212  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.689  -3.954   0.774  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.848   1.029   3.137  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.426   0.637   3.517  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.334  -0.551   4.371  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.601  -1.993   2.442  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.136  -2.198   0.198  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.948  -1.429  -0.860  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.513  -0.643  -0.553  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.231   1.461   0.187  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.649   0.673   0.014  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.125   1.397   1.552  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3   45    4    2                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6    7   43    5                                                  
CONECT    7    8    6   56   57                                             
CONECT    8    9    7   58   59                                             
CONECT    9   18    8   10   60                                             
CONECT   10    9   16   11                                                  
CONECT   11   12   10   61                                                  
CONECT   12   13   11   62                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   63                                                       
CONECT   15   16   13   64                                                  
CONECT   16   10   15   17                                                  
CONECT   17   16   65                                                       
CONECT   18    9   41   19                                                  
CONECT   19   18   20   66                                                  
CONECT   20   21   38   19                                                  
CONECT   21   20   22   37   67                                             
CONECT   22   23   21   68   69                                             
CONECT   23   24   22   70   71                                             
CONECT   24   25   23   36                                                  
CONECT   25   26   24   72                                                  
CONECT   26   25   27   73                                                  
CONECT   27   28   26   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   74   75   76                                             
CONECT   30   31   36   27                                                  
CONECT   31   30   32   77   78                                             
CONECT   32   31   33   79                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   80   81   82                                             
CONECT   35   33   83   84   85                                             
CONECT   36   30   37   24                                                  
CONECT   37   36   21                                                       
CONECT   38   20   40   39                                                  
CONECT   39   38   86                                                       
CONECT   40   38   41   87                                                  
CONECT   41   40   18   42                                                  
CONECT   42   41   88                                                       
CONECT   43   44    6   45                                                  
CONECT   44   43   89                                                       
CONECT   45   43    3   46                                                  
CONECT   46   45   47   90   91                                             
CONECT   47   46   48   92                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   93   94   95                                             
CONECT   50   48   96   97   98                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   44                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   49                                                            
CONECT   94   49                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   50                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  204    0
END

RDKit          3D

98102  0  0  0  0  0  0  0  0999 V2000
    2.6710   -4.1791    5.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.8684    4.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -2.3756    4.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -3.0200    5.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -2.4710    4.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.2597    3.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.7734    3.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -0.7373    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -2.1098    1.3172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9191   -3.1634    1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -2.8420    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -3.8056    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1016   -5.1087    1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -6.0744    1.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -5.4695    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -4.4998    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -4.8569    1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -1.9396   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.0803   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.8416   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.0956   -3.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7367   -0.6957   -4.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    0.2849   -5.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    1.3921   -4.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5723    2.1702   -5.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.1932   -4.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    3.4543   -3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778    4.4252   -2.2665 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.3417   -2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    2.6795   -2.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    2.9397   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617    3.8663   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    5.1009   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947    5.8721   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243    5.8351    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    1.6715   -3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    0.9686   -2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785   -1.5066   -2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523   -1.2841   -3.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390   -2.3966   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -2.6236   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -3.5556    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.5848    3.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.6364    3.0714 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -1.1380    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.4451    3.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1289   -1.0216    2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.4913    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -1.2340   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    0.8305    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -4.9149    4.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -4.4376    5.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -4.2159    6.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414   -3.9692    5.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898   -3.0229    4.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111   -1.3749    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.2376    3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299   -0.0637    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.2659    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -2.4668    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997   -1.8270    0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -3.5096    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -5.6653    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -6.5007    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -5.7985    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.5786   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    0.7329   -3.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9616   -1.2697   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -1.4114   -4.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428   -0.2505   -5.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.7205   -5.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.9790   -6.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    3.7614   -4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    6.0945   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462    4.8398   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    5.8616   -3.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    1.9897   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3936    3.2885   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873    3.4442   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301    5.3122   -0.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    6.1095    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8979    6.8090   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    6.0774    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    6.7711   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    5.2710    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7741   -1.7916   -4.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -2.9350   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -3.9538    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    1.0294    3.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.6368    3.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -0.5511    4.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013   -1.9934    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -2.1982    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9477   -1.4292   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5125   -0.6425   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.4608    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.6727    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.3968    1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₈

Average Mass

680.8380 Da

Monoisotopic Mass

680.33492 Da

IUPAC Name

4-[(1R)-1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl]-6-[(2S)-7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

Traditional Name

4-[(1R)-1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]propyl]-6-[(2S)-7-methoxy-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-2-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C(C([H])=C1[H])[C@]([H])(C1=C([H])C(=C(O[H])C([H])=C1O[H])[C@@]1([H])OC2=C(C(OC([H])([H])[H])=C([H])C([H])=C2C([H])([H])C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C(O[H])C(=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29-,40+/m1/s1

InChI Key

DWQWYHOKGGVRQE-VFHLRKMQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Morus yunnanensis	JEOL database	Hu, X., et al, J. Nat. Prod. 75, 82 (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	6.43	ALOGPS
logP	10.11	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.61 m³·mol⁻¹	ChemAxon
Polarizability	75.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hu, X., et al. (2012). Hu, X., et al, J. Nat. Prod. 75, 82 (2012). J. Nat. Prod..

Showing NP-Card for morusyunnansin D (NP0036468)

MOL for NP0036468 (morusyunnansin D)

3D MOL for NP0036468 (morusyunnansin D)

3D SDF for NP0036468 (morusyunnansin D)

3D-SDF for NP0036468 (morusyunnansin D)

PDB for NP0036468 (morusyunnansin D)

3D PDB for NP0036468 (morusyunnansin D)

SMILES for NP0036468 (morusyunnansin D)

INCHI for NP0036468 (morusyunnansin D)

Structure for NP0036468 (morusyunnansin D)

3D Structure for NP0036468 (morusyunnansin D)