NP-MRD: Showing NP-Card for (1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one (NP0157645)

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Record Information

Version

2.0

Created at

2022-09-02 15:05:02 UTC

Updated at

2022-09-02 15:05:03 UTC

NP-MRD ID

NP0157645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one

Description

176739-79-0 Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on 176739-79-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217052D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022217052D          

 52 59  0  0  1  0            999 V2000
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    7.0518   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6420    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6484    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    3.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3724    4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0773    3.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949    3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0709    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -1.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    0.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1544   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.7988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1644   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053   -3.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    0.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1158    0.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9084    1.6504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1132    1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.6686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8894    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    3.2474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2863    4.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    3.0277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8768    3.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    2.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2915    2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8819    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   -1.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 35 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 33 51  1  0  0  0  0
 21 51  1  0  0  0  0
 23 52  1  0  0  0  0
 19 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3[C@@H]4C[C@](OC3=C2)(OC2=C4C3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O16/c37-12-27-31(45)32(46)33(47)35(50-27)48-15-7-21(42)28-16-11-36(51-25(28)8-15,14-2-4-18(39)20(41)6-14)52-26-10-23(44)30-22(43)9-24(49-34(30)29(16)26)13-1-3-17(38)19(40)5-13/h1-8,10,16,24,27,31-33,35,37-42,44-47H,9,11-12H2/t16-,24?,27+,31+,32-,33+,35+,36-/m0/s1

> <INCHI_KEY>
DQBZPEAEXINSNR-ZYJPQFFYSA-N

> <FORMULA>
C36H32O16

> <MOLECULAR_WEIGHT>
720.636

> <EXACT_MASS>
720.16903495

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.78660506509112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,13S)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.827148127666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.897414682214624

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.444776757512924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465967185278

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
174.4376

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0      14.491  -0.791   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.163  -0.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.175   1.530   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.848   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.859   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.532   4.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.544   6.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.883   6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.895   8.470   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.211   6.150   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.551   6.909   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.199   4.610   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.508   1.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.496   0.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.824  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.812  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.139  -3.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.472  -3.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.144  -2.289   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.156  -0.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.076   0.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.755  -1.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.507  -3.358   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.907  -4.776   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.835  -6.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.235  -7.423   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.706  -7.612   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.106  -9.031   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.778  -6.383   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.250  -6.573   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.379  -4.965   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.427  -2.261   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.439  -0.721   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.954  -0.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.567   1.180   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.083   1.590   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.696   3.081   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.211   3.491   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.176   4.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.660   5.391   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.757   4.311   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.922   6.062   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.535   7.552   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.406   5.652   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.503   6.732   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.793   4.161   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.277   3.751   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.665   2.261   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.149   1.850   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.246   2.931   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.536   0.360   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.047  -3.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
CONECT   13    4   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14    2   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   52                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32   52                                             
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
CONECT   32   23   33                                                       
CONECT   33   32   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48   35   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   33   21                                                  
CONECT   52   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₂O₁₆

Average Mass

720.6360 Da

Monoisotopic Mass

720.16903 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3[C@@H]4C[C@](OC3=C2)(OC2=C4C3=C(C(=O)CC(O3)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H32O16/c37-12-27-31(45)32(46)33(47)35(50-27)48-15-7-21(42)28-16-11-36(51-25(28)8-15,14-2-4-18(39)20(41)6-14)52-26-10-23(44)30-22(43)9-24(49-34(30)29(16)26)13-1-3-17(38)19(40)5-13/h1-8,10,16,24,27,31-33,35,37-42,44-47H,9,11-12H2/t16-,24?,27+,31+,32-,33+,35+,36-/m0/s1

InChI Key

DQBZPEAEXINSNR-ZYJPQFFYSA-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 biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Pyranoflavonoid
Hydroxyflavonoid
Flavanone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Phenolic glycoside
Pyranochromene
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	2.35	ALOGPS
logS	-3.6	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00013278

Chemspider ID

154389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177308

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one (NP0157645)

MOL for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

3D MOL for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

3D SDF for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

3D-SDF for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

PDB for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

3D PDB for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

SMILES for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

INCHI for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

Structure for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)

3D Structure for NP0157645 ((1s,13s)-5,13-bis(3,4-dihydroxyphenyl)-9,19-dihydroxy-17-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-one)