NP-MRD: Showing NP-Card for (1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 (NP0146600)

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Record Information

Version

2.0

Created at

2022-09-02 02:01:21 UTC

Updated at

2022-09-02 02:01:21 UTC

NP-MRD ID

NP0146600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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

176739-80-3 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 176739-80-3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204012D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022204012D          

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    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
    7.0709    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  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 32 50  1  0  0  0  0
 20 50  1  0  0  0  0
 22 51  1  0  0  0  0
 18 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146600

> <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=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O15/c37-13-27-31(44)32(45)33(46)35(49-27)47-17-8-21(41)28-18-12-36(50-25(28)9-17,15-3-6-19(39)20(40)7-15)51-26-11-23(43)30-22(42)10-24(48-34(30)29(18)26)14-1-4-16(38)5-2-14/h1-9,11,18,24,27,31-33,35,37-41,43-46H,10,12-13H2/t18-,24?,27+,31+,32-,33+,35+,36-/m0/s1

> <INCHI_KEY>
FTKAVFCYTQUGTN-YATVLCGMSA-N

> <FORMULA>
C36H32O15

> <MOLECULAR_WEIGHT>
704.637

> <EXACT_MASS>
704.17412033

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
70.36556555147367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,13S)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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>
2.32

> <JCHEM_LOGP>
3.1307134493333324

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.94917456531785

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.47945537886699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953457595524

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
172.4567

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,13S)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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  C   UNK     0      13.199   4.610   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.508   1.550   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.496   0.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.824  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.812  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.139  -3.090   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.472  -3.070   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.144  -2.289   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.156  -0.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.076   0.348   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.755  -1.701   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.507  -3.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.907  -4.776   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.835  -6.005   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.235  -7.423   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.706  -7.612   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.106  -9.031   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.778  -6.383   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.250  -6.573   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.379  -4.965   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.427  -2.261   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.439  -0.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.954  -0.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.567   1.180   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.083   1.590   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.696   3.081   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.211   3.491   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.176   4.981   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.660   5.391   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.757   4.311   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.922   6.062   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.535   7.552   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.406   5.652   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.503   6.732   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.793   4.161   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.277   3.751   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.665   2.261   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.149   1.850   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.246   2.931   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.536   0.360   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.047  -3.370   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13    2   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   51                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31   51                                             
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   22   32                                                       
CONECT   32   31   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   32   20                                                  
CONECT   51   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₂O₁₅

Average Mass

704.6370 Da

Monoisotopic Mass

704.17412 Da

IUPAC Name

(1S,13S)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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

Traditional Name

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=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C36H32O15/c37-13-27-31(44)32(45)33(46)35(49-27)47-17-8-21(41)28-18-12-36(50-25(28)9-17,15-3-6-19(39)20(40)7-15)51-26-11-23(43)30-22(42)10-24(48-34(30)29(18)26)14-1-4-16(38)5-2-14/h1-9,11,18,24,27,31-33,35,37-41,43-46H,10,12-13H2/t18-,24?,27+,31+,32-,33+,35+,36-/m0/s1

InChI Key

FTKAVFCYTQUGTN-YATVLCGMSA-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	2.32	ALOGPS
logP	3.13	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	172.46 m³·mol⁻¹	ChemAxon
Polarizability	70.37 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

154390

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177309

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)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 (NP0146600)

MOL for NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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 NP0146600 ((1s,13s)-13-(3,4-dihydroxyphenyl)-9,19-dihydroxy-5-(4-hydroxyphenyl)-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)