NP-MRD: Showing NP-Card for ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol (NP0051672)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-27 22:57:04 UTC

Updated at

2022-04-27 22:57:04 UTC

NP-MRD ID

NP0051672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol

Description

Bisepifisetinidol-(4beta,6:4Beta,8)-catechin 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''. ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol is found in Rhus lancea , Rhus leptodictya, Schinopsis balansae and Schinopsis lorentzii . Based on a literature review very few articles have been published on Bisepifisetinidol-(4beta,6:4Beta,8)-catechin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200572D          

 61 69  0  0  1  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  1  0  0  0
  7 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 31 32  2  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  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 23 39  1  0  0  0  0
 40 22  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 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
 53 58  1  0  0  0  0
 41 59  1  6  0  0  0
 21 60  1  0  0  0  0
  1 61  1  0  0  0  0
M  END

     RDKit          3D

 99107  0  0  0  0  0  0  0  0999 V2000
    3.2783   -5.5680   -1.0776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -4.3198   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -4.1519    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379   -2.9280    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -1.7817    0.7825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -1.9279   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -3.1422   -1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -0.7491   -1.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    0.2252   -0.6287 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0135   -0.0994   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587    0.8817   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064    0.6303   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6788   -0.6327   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   -0.8720   -1.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8850   -1.6297   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899   -2.8976   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -1.3412   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.2483    0.8235 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3173   -0.6047    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -0.4085    1.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8193    0.2827    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.5918    0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    2.3507    0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    2.2115    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    1.5198    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    0.2061    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -0.5228    0.8623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7713    0.0246    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    1.0509    2.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    1.4454    3.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    0.8336    3.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615    1.2384    4.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.2043    3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -0.6003    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -1.6372    1.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -1.5729   -0.1449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6657   -2.8912   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -3.9005   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -5.1507   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2661   -5.4297   -1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -6.7077   -2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -4.4371   -2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305   -4.6583   -3.8686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -3.1921   -2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312   -0.6016   -0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9992   -1.0545   -1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -0.3959    1.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -1.6938    1.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    2.1695    0.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    3.5800    0.1150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1512    4.1490   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393    3.6225    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5774    4.1536   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    5.2229   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8564    5.7694   -1.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    5.7539   -1.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    6.8454   -2.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    5.2195   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942    4.2417   -0.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6416    5.5584   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    3.6222   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -6.0918   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879   -5.0809    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -2.8610    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596   -3.2815   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    1.1524   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    1.8738   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294    1.4260   -1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455   -1.7727   -1.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531   -3.6002   -0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9330   -2.1536   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5444    1.2080    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.5294    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -0.4490    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345    3.2970    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -1.5595    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493    1.5183    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    2.2605    4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    0.7902    4.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -0.7084    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7615   -1.1279   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -3.7418    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -5.9279   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -6.9679   -3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3456   -5.5140   -4.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585   -2.3936   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    0.4047   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.9229   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.3863    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343    3.7982    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920    2.7760    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4617    3.7026    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    5.3681   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3789    7.2508   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    5.6664   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    4.3178   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545    5.4104    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630    4.1774    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    3.7272   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
 60 59  1  0
 59 61  1  0
 61 24  1  0
 24 25  2  0
 25 49  1  0
 49 50  1  0
 50 51  1  0
 51 58  2  0
 58 56  1  0
 56 57  1  0
 56 54  2  0
 54 55  1  0
 54 53  1  0
 53 52  2  0
 25 26  1  0
 26 27  1  0
 27 45  1  0
 45 46  1  0
 45 36  1  0
 36 35  1  0
 35 34  1  0
 34 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 36 37  1  0
 37 44  2  0
 44 42  1  0
 42 43  1  0
 42 40  2  0
 40 41  1  0
 40 39  1  0
 39 38  2  0
 26 47  2  0
 47 48  1  0
 47 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18  9  1  0
  9  8  1  0
  8  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  2  7  2  0
  9 10  1  0
 10 17  2  0
 17 15  1  0
 15 16  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
 21 22  2  0
 22 23  1  0
 50 59  1  0
 52 51  1  0
 28 27  1  0
 38 37  1  0
  5 20  1  0
 11 10  1  0
 22 24  1  0
 33 34  1  0
  7  6  1  0
 60 97  1  0
 59 96  1  6
 61 98  1  0
 61 99  1  0
 50 90  1  1
 58 95  1  0
 57 94  1  0
 55 93  1  0
 53 92  1  0
 52 91  1  0
 27 76  1  1
 45 87  1  6
 46 88  1  0
 36 81  1  6
 29 77  1  0
 30 78  1  0
 32 79  1  0
 33 80  1  0
 44 86  1  0
 43 85  1  0
 41 84  1  0
 39 83  1  0
 38 82  1  0
 48 89  1  0
 20 74  1  1
 18 72  1  1
 19 73  1  0
  9 66  1  6
  4 64  1  0
  3 63  1  0
  1 62  1  0
  7 65  1  0
 17 71  1  0
 16 70  1  0
 14 69  1  0
 12 68  1  0
 11 67  1  0
 23 75  1  0
M  END


  Mrv1652304282200572D          

 61 69  0  0  1  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  1  0  0  0
  7 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 31 32  2  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  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 23 39  1  0  0  0  0
 40 22  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 51  1  6  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 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
 53 58  1  0  0  0  0
 41 59  1  6  0  0  0
 21 60  1  0  0  0  0
  1 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/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/t31-,34+,35+,40+,41+,42+,43+,44+/m0/s1

> <INCHI_KEY>
VYURQCQMACPHRC-AYDSOKQFSA-N

> <FORMULA>
C45H38O16

> <MOLECULAR_WEIGHT>
834.783

> <EXACT_MASS>
834.215985144

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.58441469754882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3R,4R)-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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
5.043513655333333

> <ALOGPS_LOGS>
-3.88

> <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>
-4.964189952367289

> <JCHEM_POLAR_SURFACE_AREA>
290.67999999999995

> <JCHEM_REFRACTIVITY>
215.0545

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3R,4R)-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                                 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      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.667  -3.080   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  -5.390   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  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    6   61                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   20                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3                                                       
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   13                                                            
CONECT   19    8                                                            
CONECT   20    7   21   25                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   23                                                            
CONECT   40   22   41   45                                                  
CONECT   41   40   42   59                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48                                                            
CONECT   51   42   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   41                                                            
CONECT   60   21                                                            
CONECT   61    1                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

View in JSmol

Synonyms

Value	Source
Bisepifisetinidol-(4b,6:4b,8)-catechin	Generator
Bisepifisetinidol-(4β,6:4β,8)-catechin	Generator

Chemical Formula

C₄₅H₃₈O₁₆

Average Mass

834.7830 Da

Monoisotopic Mass

834.21599 Da

IUPAC Name

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3R,4R)-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

(2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(2R,3R,4R)-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

O[C@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H](O)[C@H](OC3=C1C=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=C1C=CC(O)=C3)C1=CC(O)=C(O)C=C1)=C2O

InChI Identifier

InChI=1S/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/t31-,34+,35+,40+,41+,42+,43+,44+/m0/s1

InChI Key

VYURQCQMACPHRC-AYDSOKQFSA-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
Rhus lancea	Plant	KNApSAcK
Rhus leptodictya	Plant	KNApSAcK
Schinopsis balansae	Plant	KNApSAcK
Schinopsis lorentzii	Plant	KNApSAcK

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

B-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Hydrocarbon derivative
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	3.75	ALOGPS
logP	5.04	ChemAxon
logS	-3.9	ALOGPS
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	84.58 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

15344474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol (NP0051672)

MOL for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

3D MOL for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

3D SDF for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

3D-SDF for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

PDB for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

3D PDB for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

SMILES for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

INCHI for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

Structure for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)

3D Structure for NP0051672 (ent-Fisetinidol-(4beta->8)-catechin-(6->4beta)-ent-fisetinidol)