NP-MRD: Showing NP-Card for Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol (NP0334940)

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Record Information

Version

2.0

Created at

2024-09-10 23:10:12 UTC

Updated at

2024-09-10 23:10:12 UTC

NP-MRD ID

NP0334940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol

Description

Based on a literature review very few articles have been published on Epifisetinidol-(4beta->8)-catechin-(6->4beta)-epifisetinidol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301412D          

 61 69  0  0  0  0            999 V2000
    1.9414    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    3.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    2.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190    3.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -3.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    0.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0789    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  2  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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
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 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END


  Mrv2104 05262301412D          

 61 69  0  0  0  0            999 V2000
    1.9414    2.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    3.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741    3.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -4.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -3.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5848   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -1.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -3.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6426    1.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0789    0.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6599    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6599    1.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315    1.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0789    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5683   -1.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 52  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
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 39 40  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 58  1  0  0  0  0
 51 52  1  0  0  0  0
 51 61  1  0  0  0  0
 52 53  1  0  0  0  0
 53 59  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2

> <INCHI_KEY>
VYURQCQMACPHRC-UHFFFAOYNA-N

> <FORMULA>
C45H38O16

> <MOLECULAR_WEIGHT>
834.783

> <EXACT_MASS>
834.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
83.99895529028635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_LOGP>
5.043513655333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.133589180484178

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.688600936254444

> <JCHEM_PKA_STRONGEST_BASIC>
-4.96418995236729

> <JCHEM_POLAR_SURFACE_AREA>
290.67999999999995

> <JCHEM_REFRACTIVITY>
215.0545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       3.624   3.833   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.649   2.718   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.254   3.276   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.393   4.809   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.001   5.786   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.138   7.320   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.436  -8.295   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.436  -6.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.692  -5.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.832  -4.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.436  -3.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.043  -4.391   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.043  -5.925   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.649  -6.761   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.970   5.507   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.436   5.786   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.043   5.088   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.788   5.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.394   5.088   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.254   3.416   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.001   2.578   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.001   1.046   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.394   0.209   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.394  -1.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.139  -2.299   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.139  -3.694   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.649   7.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.043   8.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.298   7.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.692   8.295   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.533  -5.925   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.394  -4.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.788  -3.694   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.788  -2.160   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.181  -1.324   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.043   0.209   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.788   1.046   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.066   2.439   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.481   0.071   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.085   1.046   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.832   0.209   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.436   1.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.436   2.578   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.832   3.137   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.085   2.578   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.481   3.276   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.393  -1.044   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.393   0.349   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.787   1.185   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.043   0.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.043  -1.324   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.436  -2.160   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.832  -1.324   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.481   3.276   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.087   2.578   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.692   3.276   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.436   2.578   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.436   1.046   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.692   0.209   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.087   1.046   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.927  -2.439   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19    5   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    3   20   22                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   32                                                       
CONECT   27   18   28                                                       
CONECT   28   27   29                                                       
CONECT   29   16   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   24   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   23   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   36   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   40   44   46                                                  
CONECT   46   45                                                            
CONECT   47   48                                                            
CONECT   48   22   47   49                                                  
CONECT   49    2   48   50                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52   61                                                  
CONECT   52   11   51   53                                                  
CONECT   53   52   59                                                       
CONECT   54   55                                                            
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   50   57   59                                                  
CONECT   59   53   58   60                                                  
CONECT   60   55   59                                                       
CONECT   61   51                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Value	Source
Epifisetinidol-(4b->8)-catechin-(6->4b)-epifisetinidol	Generator
Epifisetinidol-(4β->8)-catechin-(6->4β)-epifisetinidol	Generator

Chemical Formula

C₄₅H₃₈O₁₆

Average Mass

834.7830 Da

Monoisotopic Mass

834.21599 Da

IUPAC Name

2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(3,4-dihydroxyphenyl)-6,8-bis[2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C(O)C(C3C(O)C(OC4=CC(O)=CC=C34)C3=CC(O)=C(O)C=C3)=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2

InChI Key

VYURQCQMACPHRC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.04	ChemAxon
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	290.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	215.05 m³·mol⁻¹	ChemAxon
Polarizability	84 Å³	ChemAxon
Number of Rings	9	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol (NP0334940)

MOL for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

3D MOL for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

3D SDF for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

3D-SDF for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

PDB for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

3D PDB for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

SMILES for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

INCHI for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

Structure for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)

3D Structure for NP0334940 (Fisetinidol-(4alpha->8)-catechin-(6->4beta)-epifisetinidol)