NP-MRD: Showing NP-Card for Calyxin H (NP0138759)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-06-29 18:34:56 UTC

Updated at

2022-06-29 18:34:56 UTC

NP-MRD ID

NP0138759

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calyxin H

Description

Calyxin H belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Calyxin H is found in Alpinia roxburghii. It was first documented in 2011 (PMID: 21942765). Based on a literature review very few articles have been published on Calyxin H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292220342D          

 42 45  0  0  1  0            999 V2000
    2.1434   -1.2375    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  6  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -4.9287   -0.8539   -2.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -0.6941   -1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.1865   -1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -2.0242   -2.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -2.5474   -1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -3.3823   -2.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -2.2075   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -2.7750   -0.3298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7600   -1.6325   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.5930    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.2883    0.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9419   -0.4282   -0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3812   -0.6581   -2.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8515    0.7835   -0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    1.9933   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9799    3.1666   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    3.4722   -2.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093    4.5499   -2.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6787    5.3551   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9239    5.1071   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    4.0053   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -3.6488    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371   -3.7753    1.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   -4.6458    2.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536   -5.3919    2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -6.2455    4.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124   -5.2616    1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798   -4.4064    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -1.3698    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -1.0311    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4204   -0.8191   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    0.0444    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4053    0.2639    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.6936    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976    1.4751    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621    2.1562    1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    2.9175    2.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6704    3.6055    2.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5153    3.5694    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7239    4.2569    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1005    2.8193    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9027    2.1286    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016   -1.8557   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.0311   -3.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -0.7861   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -2.2708   -3.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -3.8694   -2.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920   -3.3711   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -0.6217   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -2.4998    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.1417    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    0.5504   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -1.3428   -0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -1.6102   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7571    0.5812   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    0.9137    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6949    1.7950   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2095    2.1472   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    2.8128   -3.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2056    4.7809   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531    6.2184   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    5.7510    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    3.7890    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -3.2154    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -4.7787    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -5.8851    4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -5.8339    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119   -4.3437    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.2925    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9037    0.5885   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.5820    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328    2.9639    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9975    4.2037    3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8294    5.2176    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646    2.7880   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6577    1.5692   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 31 29  1  0
 29 30  1  0
 29  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  3  1  0
 42 36  1  0
 21 16  1  0
 28 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 34 70  1  0
 35 71  1  0
 37 72  1  0
 38 73  1  0
 40 74  1  0
 41 75  1  0
 42 76  1  0
 30 69  1  0
  8 48  1  6
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  1
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
  6 47  1  0
  4 46  1  0
M  END


  Mrv1652306292220342D          

 42 45  0  0  1  0            999 V2000
    2.1434   -1.2375    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 23  1  6  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  2  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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138759

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C([C@@H](\C=C\C[C@@H](O)CCC2=CC=CC=C2)C2=CC=C(O)C=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m1/s1

> <INCHI_KEY>
VIHJUBYCOAJPQW-ZMWVNLCDSA-N

> <FORMULA>
C35H34O7

> <MOLECULAR_WEIGHT>
566.65

> <EXACT_MASS>
566.230453435

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.5020377473563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.599781659

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.398668727020285

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.942598070277532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.713204390005961

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
166.0367

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(1S,2E,5S)-5-hydroxy-1-(4-hydroxyphenyl)-7-phenylhept-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    6   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   14                                                            
CONECT   24   10   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27                                                            
CONECT   31    5                                                            
CONECT   32    4   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₄O₇

Average Mass

566.6500 Da

Monoisotopic Mass

566.23045 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

202596-22-3

SMILES

COC1=C(C(=O)\C=C\C2=CC=C(O)C=C2)C(O)=C([C@@H](\C=C\C[C@@H](O)CCC2=CC=CC=C2)C2=CC=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-24-11-17-27(37)18-12-24)29(25-14-19-28(38)20-15-25)9-5-8-26(36)16-10-23-6-3-2-4-7-23/h2-7,9,11-15,17-22,26,29,36-38,40-41H,8,10,16H2,1H3/b9-5+,21-13+/t26-,29+/m1/s1

InChI Key

VIHJUBYCOAJPQW-ZMWVNLCDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alpinia roxburghii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Bis-desmethoxycurcumin
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Diphenylmethane
Hydroxycinnamic acid or derivatives
Methoxyphenol
Fatty alcohol
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Anisole
Methoxybenzene
Aryl ketone
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Secondary alcohol
Ketone
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylheptanoid (CHEBI:69575 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014575

Chemspider ID

8968395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10793085

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nam JW, Kang GY, Han AR, Lee D, Lee YS, Seo EK: Diarylheptanoids from the seeds of Alpinia katsumadai as heat shock factor 1 inducers. J Nat Prod. 2011 Oct 28;74(10):2109-15. doi: 10.1021/np200355n. Epub 2011 Sep 26. [PubMed:21942765 ]

Showing NP-Card for Calyxin H (NP0138759)

MOL for NP0138759 (Calyxin H)

3D MOL for NP0138759 (Calyxin H)

3D SDF for NP0138759 (Calyxin H)

3D-SDF for NP0138759 (Calyxin H)

PDB for NP0138759 (Calyxin H)

3D PDB for NP0138759 (Calyxin H)

SMILES for NP0138759 (Calyxin H)

INCHI for NP0138759 (Calyxin H)

Structure for NP0138759 (Calyxin H)

3D Structure for NP0138759 (Calyxin H)