NP-MRD: Showing NP-Card for 5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 (NP0238401)

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Record Information

Version

2.0

Created at

2022-09-06 21:47:43 UTC

Updated at

2022-09-06 21:47:43 UTC

NP-MRD ID

NP0238401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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

Sanggenon D 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,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 mongolica. 5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 2004 (PMID: 15595416). Based on a literature review a small amount of articles have been published on Sanggenon D (PMID: 30314378) (PMID: 30470128) (PMID: 24133999) (PMID: 22294264).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223472D          

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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
 12 64  1  0
 13 65  1  0
 16 66  1  0
 19 67  1  0
 21 68  1  0
 23 69  1  6
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 28 76  1  6
 37 82  1  1
 41 83  1  0
 42 84  1  0
 44 85  1  0
 45 86  1  0
 47 87  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 49 88  1  0
M  END


  Mrv1652309062223472D          

 52 58  0  0  1  0            999 V2000
    3.9256    3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    3.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6573    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    1.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8818    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434   -0.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771   -0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673    0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    0.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4682    0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    2.0120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9561    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    3.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    3.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813    4.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439    5.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3441    3.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    3.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    1.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3925    2.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    2.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804    4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    5.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986    4.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    3.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957    1.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.3118    0.0000 O   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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
 22 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 18 50  1  0  0  0  0
 50 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0238401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC12OC3=CC(O)=CC=C3C1(O)OC1=CC(O)=C([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)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>
SUOXGDJCEWTZIZ-HCEROAJISA-N

> <FORMULA>
C40H36O12

> <MOLECULAR_WEIGHT>
708.716

> <EXACT_MASS>
708.220676599

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
72.35634031226779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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>
0

> <JCHEM_PKA>
7.936310966982627

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.309072573239208

> <JCHEM_PKA_STRONGEST_BASIC>
-4.910758103698069

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
190.3495

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.328   7.163   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.072   6.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.672   6.913   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.216   4.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.960   3.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.104   2.314   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.447   3.069   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.580   2.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.113   2.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.004   0.914   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.537   1.058   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.362  -0.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.829  -0.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.938   0.626   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.408   0.804   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.868  -0.666   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.252  -0.214   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.793   0.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.637  -0.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.178  -0.248   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.978  -1.266   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.126   1.262   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.585   1.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.741   0.736   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.200   1.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.356   0.210   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.503   2.738   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.348   3.756   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.651   5.266   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.111   5.758   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.414   7.267   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.258   8.285   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.562   9.795   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.509   7.208   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.205   5.698   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.326   6.377   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.888   3.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.733   4.282   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.727   3.790   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.036   5.791   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.496   6.283   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.799   7.793   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.643   8.811   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.947  10.321   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.184   8.319   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.119   6.809   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.579   6.317   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.030   2.280   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.672   3.680   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.489   1.788   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.645   2.806   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.342   4.315   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15   51                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    6   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   48                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35                                                            
CONECT   37   28   23   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40   47                                                  
CONECT   47   46                                                            
CONECT   48   22   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   18   51                                                  
CONECT   51   50    6   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆O₁₂

Average Mass

708.7160 Da

Monoisotopic Mass

708.22068 Da

IUPAC Name

5-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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)=CC=C3C1(O)OC1=CC(O)=C([C@H]3C=C(C)C[C@H]([C@@H]3C(=O)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3O)C(O)=C1C2=O

InChI Identifier

InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)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

SUOXGDJCEWTZIZ-HCEROAJISA-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 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
Resorcinol
Aryl ketone
Aryl alkyl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
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)	7.31	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	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	72.36 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

C00001001

Chemspider ID

8162918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9987332

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee NK, Son KH, Chang HW, Kang SS, Park H, Heo MY, Kim HP: Prenylated flavonoids as tyrosinase inhibitors. Arch Pharm Res. 2004 Nov;27(11):1132-5. doi: 10.1007/BF02975118. [PubMed:15595416 ]
Li X, Ren Z, Wu Z, Fu Z, Xie H, Deng L, Jiang X, Chen D: Steric Effect of Antioxidant Diels-Alder-Type Adducts: A Comparison of Sanggenon C with Sanggenon D. Molecules. 2018 Oct 11;23(10). pii: molecules23102610. doi: 10.3390/molecules23102610. [PubMed:30314378 ]
Wu YX, Kim YJ, Kwon TH, Tan CP, Son KH, Kim T: Anti-inflammatory effects of mulberry (Morus alba L.) root bark and its active compounds. Nat Prod Res. 2020 Jun;34(12):1786-1790. doi: 10.1080/14786419.2018.1527832. Epub 2018 Nov 23. [PubMed:30470128 ]
Duan ZT, Gao Y, Zhou G: [Study on quality standard for mori cortex]. Zhong Yao Cai. 2013 Apr;36(4):553-7. [PubMed:24133999 ]
Kim HJ, Baburin I, Zaugg J, Ebrahimi SN, Hering S, Hamburger M: HPLC-based activity profiling--discovery of sanggenons as GABAA receptor modulators in the traditional Chinese drug Sang bai pi (Morus alba root bark). Planta Med. 2012 Mar;78(5):440-7. doi: 10.1055/s-0031-1298229. Epub 2012 Jan 31. [PubMed:22294264 ]
LOTUS database [Link]

Showing NP-Card for 5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 (NP0238401)

MOL for NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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 NP0238401 (5-[(1s,5r,6s)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4,6,10,14-tetrahydroxy-1-(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)