NP-MRD: Showing NP-Card for (8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate (NP0166132)

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Record Information

Version

2.0

Created at

2022-09-03 01:26:41 UTC

Updated at

2022-09-03 01:26:42 UTC

NP-MRD ID

NP0166132

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate

Description

(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. (8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate is found in Schisandra propinqua. Based on a literature review very few articles have been published on (8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]Nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203262D          

 48 52  0  0  1  0            999 V2000
    6.3037    7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    6.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    6.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    5.0260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

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 37 75  1  0
 39 76  1  0
 40 77  1  0
 41 78  1  0
 42 79  1  0
 43 80  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 23 67  1  0
M  END


  Mrv1652309032203262D          

 48 52  0  0  1  0            999 V2000
    6.3037    7.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5175    7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    6.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    6.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    5.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    5.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    5.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6633    5.0260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4463    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554    2.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    2.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391    2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    1.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    4.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388    2.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    3.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417    5.5499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1113    6.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    7.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    7.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    7.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    8.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    9.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   10.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519    9.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    8.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    8.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    5.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3136    6.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    5.7423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5166    6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    6.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
  9 20  1  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 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
 38 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
  8 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0166132

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(OC)=C2C(=C1)[C@@H](OC(=O)C(\C)=C\C)[C@@](C)(O)[C@@H](C)[C@H](OC(=O)\C=C\C1=CC=CC=C1)C1=C2C(OC)=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O11/c1-9-20(2)36(39)48-35-24-18-25(41-5)31(42-6)33(43-7)29(24)28-23(17-26-32(34(28)44-8)46-19-45-26)30(21(3)37(35,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,35,40H,19H2,1-8H3/b16-15+,20-9+/t21-,30-,35+,37-/m0/s1

> <INCHI_KEY>
SXBFZXGHYJARIG-BBSOBGOGSA-N

> <FORMULA>
C37H40O11

> <MOLECULAR_WEIGHT>
660.716

> <EXACT_MASS>
660.257062108

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.68576951288819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
6.462682222333333

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.587439988857415

> <JCHEM_PKA_STRONGEST_BASIC>
-3.416653748873766

> <JCHEM_POLAR_SURFACE_AREA>
128.21

> <JCHEM_REFRACTIVITY>
177.09709999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.767  14.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.166  13.351   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.077  12.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.590  12.660   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.476  10.775   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.964  10.377   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.344   9.642   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.705   9.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.300   7.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.630   7.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.623   5.580   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.187   4.984   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.724   5.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.286   4.816   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.703   3.184   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.714   1.968   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.956   5.592   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.860   4.108   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.768   2.393   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.963   7.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.477   7.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.713   8.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.173   8.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.397   7.551   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.161   6.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.701   6.207   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.161   4.702   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.276   3.154   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.126   5.074   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.722   5.706   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.889   7.237   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.118  10.360   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.941  11.505   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.839  13.107   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.460  13.791   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.122  13.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.024  15.497   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.306  16.350   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.208  17.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.490  18.740   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.870  18.056   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.968  16.519   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.686  15.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.455  11.124   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.185  12.715   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.941  10.719   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.431  12.259   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.230  11.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17    9   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24                                                       
CONECT   32   22   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    8   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(8R,9S,10S,11S)-9-Hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0,.0,]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₀O₁₁

Average Mass

660.7160 Da

Monoisotopic Mass

660.25706 Da

IUPAC Name

(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C2C(=C1)[C@@H](OC(=O)C(\C)=C\C)[C@@](C)(O)[C@@H](C)[C@H](OC(=O)\C=C\C1=CC=CC=C1)C1=C2C(OC)=C2OCOC2=C1

InChI Identifier

InChI=1S/C37H40O11/c1-9-20(2)36(39)48-35-24-18-25(41-5)31(42-6)33(43-7)29(24)28-23(17-26-32(34(28)44-8)46-19-45-26)30(21(3)37(35,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,35,40H,19H2,1-8H3/b16-15+,20-9+/t21-,30-,35+,37-/m0/s1

InChI Key

SXBFZXGHYJARIG-BBSOBGOGSA-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
Schisandra propinqua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Dibenzocyclooctane lignan
Cinnamic acid ester
Cinnamic acid or derivatives
Benzodioxole
Styrene
Anisole
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.3	ALOGPS
logP	6.46	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	128.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.1 m³·mol⁻¹	ChemAxon
Polarizability	68.69 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

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

162843597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate (NP0166132)

MOL for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

PDB for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

Structure for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0166132 ((8r,9s,10s,11s)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-{[(2e)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0²,⁷.0¹⁴,¹⁸]nonadeca-1(12),2,4,6,13,18-hexaen-8-yl (2e)-2-methylbut-2-enoate)