NP-MRD: Showing NP-Card for 7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one (NP0298256)

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Record Information

Version

2.0

Created at

2022-09-10 09:21:50 UTC

Updated at

2022-09-10 09:21:51 UTC

NP-MRD ID

NP0298256

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one

Description

7,15-Dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]Henicosa-1(21),3(8),13,19-tetraen-9-one belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position. 7,15-Dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]Henicosa-1(21),3(8),13,19-tetraen-9-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512342D          

 44 50  0  0  0  0            999 V2000
    1.0520    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    2.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    1.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4017   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7894   -1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3850   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7783   -0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3682    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3906    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  3 38  1  0  0  0  0
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 36 39  1  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
    1.9413   -3.5222   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896   -2.4417   -1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5725   -0.3714   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.8764    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.3377    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.5006    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.7528   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 54  1  0
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 21 58  1  0
M  END


  Mrv1533004171512342D          

 44 50  0  0  0  0            999 V2000
    1.0520    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    2.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2346    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5789   -0.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3905    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3738   -0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760    2.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    3.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    3.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5983   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    0.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223   -1.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -2.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070   -1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2444    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7606    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.7831    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 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
 15 27  1  0  0  0  0
  7 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 38  1  0  0  0  0
 32 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C(C(O)CC(O2)C2=CC=CC=C2)C2=C1C1(OC)C3=C(C(O)CC(O3)C3=CC=CC=C3)C(=O)CC1(OC)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H34O10/c1-38-30-27-28(26-21(36)16-23(18-11-7-5-8-12-18)42-29(26)31(30)39-2)44-33(40-3)17-22(37)25-20(35)15-24(19-13-9-6-10-14-19)43-32(25)34(27,33)41-4/h5-14,20-21,23-24,35-36H,15-17H2,1-4H3

> <INCHI_KEY>
LYZMJJKYFZPHMW-UHFFFAOYSA-N

> <FORMULA>
C34H34O10

> <MOLECULAR_WEIGHT>
602.636

> <EXACT_MASS>
602.215197295

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.87116462462771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(13),3(8),14(19),20-tetraen-9-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.223207504666666

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.727434772893485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.725394565153263

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1475833234811708

> <JCHEM_POLAR_SURFACE_AREA>
122.14000000000003

> <JCHEM_REFRACTIVITY>
158.41709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(13),3(8),14(19),20-tetraen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.964   4.795   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.413   4.274   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.686   2.758   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.135   2.237   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.311   3.231   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.038   4.747   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.408   0.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.232  -0.273   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.814  -1.699   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.350  -1.585   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.461  -2.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.940  -2.221   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.052  -3.287   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.307  -0.726   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.196   0.340   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.563   1.836   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.041   2.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.153   1.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.786  -0.296   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.898  -1.361   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.409   3.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.297   4.827   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.664   6.323   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.143   6.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.254   5.687   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.887   4.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.717  -0.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.926   1.436   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.974   2.975   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.828  -3.035   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.823  -4.211   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.783   0.249   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.607  -0.746   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.880  -2.261   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.158  -0.224   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.115   1.291   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.061   2.286   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.510   1.764   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.564   1.813   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.740   0.819   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.190   1.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.463   2.856   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.286   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.837   3.328   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   27                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   27   30                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   15    7   10   28                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   10   31                                                       
CONECT   31   30                                                            
CONECT   32    8   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37    3   32                                                  
CONECT   39   36   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₄O₁₀

Average Mass

602.6360 Da

Monoisotopic Mass

602.21520 Da

IUPAC Name

7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(13),3(8),14(19),20-tetraen-9-one

Traditional Name

7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(13),3(8),14(19),20-tetraen-9-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C(O)CC(O2)C2=CC=CC=C2)C2=C1C1(OC)C3=C(C(O)CC(O3)C3=CC=CC=C3)C(=O)CC1(OC)O2

InChI Identifier

InChI=1S/C34H34O10/c1-38-30-27-28(26-21(36)16-23(18-11-7-5-8-12-18)42-29(26)31(30)39-2)44-33(40-3)17-22(37)25-20(35)15-24(19-13-9-6-10-14-19)43-32(25)34(27,33)41-4/h5-14,20-21,23-24,35-36H,15-17H2,1-4H3

InChI Key

LYZMJJKYFZPHMW-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavans

Alternative Parents

Substituents

6-prenylated flavan
Furanoflavonoid or dihydroflavonoid
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
4-hydroxyflavonoid
Hydroxyflavonoid
Flavan-4-ol
Benzopyran
Chromane
1-benzopyran
Coumaran
Anisole
Alkyl aryl ether
Ketal
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Secondary alcohol
Ketone
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aldehyde
Alcohol
Hydrocarbon derivative
Organic oxide
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	2.31	ALOGPS
logP	3.22	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	158.42 m³·mol⁻¹	ChemAxon
Polarizability	62.87 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

85435143

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one (NP0298256)

MOL for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

3D MOL for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

3D SDF for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

3D-SDF for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

PDB for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

3D PDB for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

SMILES for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

INCHI for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

Structure for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)

3D Structure for NP0298256 (7,15-dihydroxy-2,11,20,21-tetramethoxy-5,17-diphenyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁴,¹⁹]henicosa-1(21),3(8),13,19-tetraen-9-one)