NP-MRD: Showing NP-Card for Taiwanhomoflavone C (NP0060909)

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Record Information

Version

2.0

Created at

2022-04-28 05:52:30 UTC

Updated at

2022-04-28 05:52:30 UTC

NP-MRD ID

NP0060909

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taiwanhomoflavone C

Description

2-{5'-[(2S)-6-[(2R)-5,7-dihydroxy-2-[2'-hydroxy-5'-(5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)-6-methoxy-[1,1'-biphenyl]-3-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-6-hydroxy-2'-methoxy-[1,1'-biphenyl]-3-yl}-5-hydroxy-7-methoxy-6-methyl-4H-chromen-4-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Taiwanhomoflavone C is found in Cephalotaxus wilsoniana. Based on a literature review very few articles have been published on 2-{5'-[(2S)-6-[(2R)-5,7-dihydroxy-2-[2'-hydroxy-5'-(5-hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)-6-methoxy-[1,1'-biphenyl]-3-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-6-hydroxy-2'-methoxy-[1,1'-biphenyl]-3-yl}-5-hydroxy-7-methoxy-6-methyl-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207522D          

 87 98  0  0  1  0            999 V2000
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

137148  0  0  0  0  0  0  0  0999 V2000
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  -10.3897   -0.9608   -1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1646   -0.4014   -2.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9069   -0.0318   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091    0.1773   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1111    0.4937   -0.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3690   -0.6655   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282207522D          

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   13.5749    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   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  2  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 21  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 31 37  1  0  0  0  0
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 39 44  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  2  0  0  0  0
 47 51  1  6  0  0  0
 51 52  2  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  2  0  0  0  0
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 61 62  2  0  0  0  0
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 61 66  1  0  0  0  0
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 40 81  1  0  0  0  0
 35 82  1  0  0  0  0
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  1 86  1  0  0  0  0
 86 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1)[C@H]1CC(=O)C2=C(O1)C=C(O)C(=C2O)C1=C(O)C2=C(O[C@@H](CC2=O)C2=CC(=C(OC)C=C2)C2=CC(=CC=C2O)C2=CC(=O)C3=C(O)C(C)=C(OC)C=C3O2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C66H50O21/c1-27-46(81-4)25-53-56(62(27)75)38(69)19-47(86-53)28-7-11-36(67)32(15-28)34-17-30(9-13-44(34)79-2)49-20-39(70)57-51(84-49)23-42(73)60(63(57)76)61-43(74)24-52-58(64(61)77)40(71)21-50(85-52)31-10-14-45(80-3)35(18-31)33-16-29(8-12-37(33)68)48-22-41(72)59-54(87-48)26-55(82-5)66(83-6)65(59)78/h7-19,22-26,49-50,67-68,73-78H,20-21H2,1-6H3/t49-,50+/m0/s1

> <INCHI_KEY>
HIXAHAAXXUDFLS-LOYCUKJKSA-N

> <FORMULA>
C66H50O21

> <MOLECULAR_WEIGHT>
1179.105

> <EXACT_MASS>
1178.28445863

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
122.5229227615562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5'-[(2R)-6-[(2S)-5,7-dihydroxy-2-[2'-hydroxy-5'-(5-hydroxy-7-methoxy-6-methyl-4-oxo-4H-chromen-2-yl)-6-methoxy-[1,1'-biphenyl]-3-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-6-hydroxy-2'-methoxy-[1,1'-biphenyl]-3-yl}-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
6.13

> <JCHEM_LOGP>
11.044859353666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.381159543381017

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.901765180549016

> <JCHEM_PKA_STRONGEST_BASIC>
-5.191475021870834

> <JCHEM_POLAR_SURFACE_AREA>
313.19

> <JCHEM_REFRACTIVITY>
315.07559999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5'-[(2R)-6-[(2S)-5,7-dihydroxy-2-[2'-hydroxy-5'-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)-6-methoxy-[1,1'-biphenyl]-3-yl]-4-oxo-2,3-dihydro-1-benzopyran-6-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-6-hydroxy-2'-methoxy-[1,1'-biphenyl]-3-yl}-5-hydroxy-6,7-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670  16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.000  10.780   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      22.673  17.710   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      25.340  16.170   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      25.340  17.710   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      25.340  13.090   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
CONECT    1    2    6   86                                                  
CONECT    2    1    3   84                                                  
CONECT    3    2    4   83                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   27                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   82                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   31   38                                                  
CONECT   38   37                                                            
CONECT   39   36   40   44                                                  
CONECT   40   39   41   81                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   41   50                                                  
CONECT   50   49                                                            
CONECT   51   47   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   54   58                                                       
CONECT   58   57                                                            
CONECT   59   53   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   59   65                                                  
CONECT   65   64                                                            
CONECT   66   61   67   72                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   76                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71   66                                                       
CONECT   73   71   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   78                                                  
CONECT   76   75   70   77                                                  
CONECT   77   76                                                            
CONECT   78   75                                                            
CONECT   79   74   80                                                       
CONECT   80   79                                                            
CONECT   81   40                                                            
CONECT   82   35                                                            
CONECT   83    3                                                            
CONECT   84    2   85                                                       
CONECT   85   84                                                            
CONECT   86    1   87                                                       
CONECT   87   86                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₅₀O₂₁

Average Mass

1179.1050 Da

Monoisotopic Mass

1178.28446 Da

IUPAC Name

2-{5'-[(2R)-6-[(2S)-5,7-dihydroxy-2-[2'-hydroxy-5'-(5-hydroxy-7-methoxy-6-methyl-4-oxo-4H-chromen-2-yl)-6-methoxy-[1,1'-biphenyl]-3-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-6-hydroxy-2'-methoxy-[1,1'-biphenyl]-3-yl}-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one

Traditional Name

2-{5'-[(2R)-6-[(2S)-5,7-dihydroxy-2-[2'-hydroxy-5'-(5-hydroxy-7-methoxy-6-methyl-4-oxochromen-2-yl)-6-methoxy-[1,1'-biphenyl]-3-yl]-4-oxo-2,3-dihydro-1-benzopyran-6-yl]-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-6-hydroxy-2'-methoxy-[1,1'-biphenyl]-3-yl}-5-hydroxy-6,7-dimethoxychromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1)[C@H]1CC(=O)C2=C(O1)C=C(O)C(=C2O)C1=C(O)C2=C(O[C@@H](CC2=O)C2=CC(=C(OC)C=C2)C2=CC(=CC=C2O)C2=CC(=O)C3=C(O)C(C)=C(OC)C=C3O2)C=C1O

InChI Identifier

InChI=1S/C66H50O21/c1-27-46(81-4)25-53-56(62(27)75)38(69)19-47(86-53)28-7-11-36(67)32(15-28)34-17-30(9-13-44(34)79-2)49-20-39(70)57-51(84-49)23-42(73)60(63(57)76)61-43(74)24-52-58(64(61)77)40(71)21-50(85-52)31-10-14-45(80-3)35(18-31)33-16-29(8-12-37(33)68)48-22-41(72)59-54(87-48)26-55(82-5)66(83-6)65(59)78/h7-19,22-26,49-50,67-68,73-78H,20-21H2,1-6H3/t49-,50+/m0/s1

InChI Key

HIXAHAAXXUDFLS-LOYCUKJKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cephalotaxus wilsoniana	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
Flavanone
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Biphenyl
Chromone
1-benzopyran
Benzopyran
Chromane
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.13	ALOGPS
logP	11.04	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	313.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	315.08 m³·mol⁻¹	ChemAxon
Polarizability	122.52 Å³	ChemAxon
Number of Rings	12	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

162821384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taiwanhomoflavone C (NP0060909)

MOL for NP0060909 (Taiwanhomoflavone C)

3D MOL for NP0060909 (Taiwanhomoflavone C)

3D SDF for NP0060909 (Taiwanhomoflavone C)

3D-SDF for NP0060909 (Taiwanhomoflavone C)

PDB for NP0060909 (Taiwanhomoflavone C)

3D PDB for NP0060909 (Taiwanhomoflavone C)

SMILES for NP0060909 (Taiwanhomoflavone C)

INCHI for NP0060909 (Taiwanhomoflavone C)

Structure for NP0060909 (Taiwanhomoflavone C)

3D Structure for NP0060909 (Taiwanhomoflavone C)