NP-MRD: Showing NP-Card for 5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one (NP0194587)

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Record Information

Version

2.0

Created at

2022-09-04 12:16:11 UTC

Updated at

2022-09-04 12:16:11 UTC

NP-MRD ID

NP0194587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one

Description

Sanggenone C, also known as cathayanon e, belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one is found in Morus cathayana and Morus mongolica. 5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one was first documented in 2018 (PMID: 30032067). Based on a literature review a small amount of articles have been published on Sanggenone C (PMID: 34875434).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214162D          

 52 58  0  0  1  0            999 V2000
    1.6165    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3553    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1571    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6 52  1  0  0  0  0
M  END

     RDKit          3D

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  1 55  1  0
  3 56  1  0
  3 57  1  0
  3 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  9 62  1  0
 11 63  1  0
 13 64  1  6
 14 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
 27 77  1  1
 31 78  1  0
 32 79  1  0
 34 80  1  0
 35 81  1  0
 37 82  1  0
 20 72  1  0
 21 73  1  0
 23 74  1  0
 24 75  1  0
 26 76  1  0
 39 83  1  0
 44 84  1  0
 47 85  1  0
 49 86  1  0
 50 87  1  0
 51 88  1  0
M  END


  Mrv1652309042214162D          

 52 58  0  0  1  0            999 V2000
    1.6165    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678    1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7763    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015   -0.1146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7207    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5024    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1216    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651   -0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903   -2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1529   -3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338   -3.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   -4.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106   -3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527   -2.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641   -0.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6450   -1.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -4.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -2.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -1.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -1.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -1.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7990   -0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283    0.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 46 52  1  0  0  0  0
  6 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC12OC3=CC(O)=C([C@H]4C=C(C)CC([C@H]4C(=O)C4=CC=C(O)C=C4O)C4=CC=C(O)C=C4O)C(O)=C3C(=O)C1(O)OC1=CC(O)=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40?/m0/s1

> <INCHI_KEY>
XETHJOZXBVWLLM-BQXUNMGUSA-N

> <FORMULA>
C40H36O12

> <MOLECULAR_WEIGHT>
708.716

> <EXACT_MASS>
708.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
72.53427628312159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11,13,15-hexaen-2-one

> <JCHEM_LOGP>
7.8470107796666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.888626544159073

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.257088497809112

> <JCHEM_PKA_STRONGEST_BASIC>
-4.910758103698101

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
190.34950000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11,13,15-hexaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.017   5.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.520   4.809   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.563   5.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.980   3.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.937   2.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.397   0.736   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.552   1.754   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.012   1.262   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.167   2.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.627   1.788   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.782   2.806   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.930   0.278   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.390  -0.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.545   0.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.005   0.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.160   1.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.308  -1.198   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.152  -2.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.456  -3.726   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.915  -4.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.219  -5.727   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.063  -6.745   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.367  -8.255   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.713  -5.609   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.410  -4.099   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.485  -4.361   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.693  -1.724   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.537  -2.742   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.078  -2.250   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.841  -4.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.300  -4.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.604  -6.253   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.448  -7.271   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.752  -8.781   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.989  -6.779   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.685  -5.269   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.226  -4.777   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.774  -0.740   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.133  -2.140   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.315  -0.248   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.159  -1.266   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.463  -2.775   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.700  -0.774   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.844  -2.307   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.358  -1.529   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.225  -0.486   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.692  -0.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.200   0.626   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.733   0.482   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.442   2.026   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.976   2.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.867   0.914   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   43   52                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   38                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27   18   13   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36                                                            
CONECT   38   12   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    8   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    6   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   46    6                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
Cathayanon e	MeSH
Sanggenon C	MeSH

Chemical Formula

C₄₀H₃₆O₁₂

Average Mass

708.7160 Da

Monoisotopic Mass

708.22068 Da

IUPAC Name

5-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-3,5,7,11,13,15-hexaen-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC12OC3=CC(O)=C([C@H]4C=C(C)CC([C@H]4C(=O)C4=CC=C(O)C=C4O)C4=CC=C(O)C=C4O)C(O)=C3C(=O)C1(O)OC1=CC(O)=CC=C21

InChI Identifier

InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40?/m0/s1

InChI Key

XETHJOZXBVWLLM-BQXUNMGUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus cathayana	LOTUS Database	35616633
Morus mongolica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Alkyl-phenylketone
Chromone
1-benzopyran
Benzopyran
Chromane
Phenylketone
Coumaran
Aryl alkyl ketone
Aryl ketone
Resorcinol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.85	ChemAxon
pKa (Strongest Acidic)	7.26	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.35 m³·mol⁻¹	ChemAxon
Polarizability	72.53 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118701383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin ZH, Li YF, Gan HX, Feng N, Han YP, Li LM: Synergistic effects and antityrosinase mechanism of four plant polyphenols from Morus and Hulless Barley. Food Chem. 2022 Apr 16;374:131716. doi: 10.1016/j.foodchem.2021.131716. Epub 2021 Dec 1. [PubMed:34875434 ]
Hou XD, Ge GB, Weng ZM, Dai ZR, Leng YH, Ding LL, Jin LL, Yu Y, Cao YF, Hou J: Natural constituents from Cortex Mori Radicis as new pancreatic lipase inhibitors. Bioorg Chem. 2018 Oct;80:577-584. doi: 10.1016/j.bioorg.2018.07.011. Epub 2018 Jul 17. [PubMed:30032067 ]
LOTUS database [Link]

Showing NP-Card for 5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one (NP0194587)

MOL for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

3D MOL for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

3D SDF for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

3D-SDF for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

PDB for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

3D PDB for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

SMILES for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

INCHI for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

Structure for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)

3D Structure for NP0194587 (5-[(1s,6r)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,4,6,14-tetrahydroxy-10-(3-methylbut-2-en-1-yl)-9,17-dioxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-3,5,7,11,13,15-hexaen-2-one)