NP-MRD: Showing NP-Card for chartaceone c (NP0296645)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 06:21:06 UTC

Updated at

2022-09-10 06:21:06 UTC

NP-MRD ID

NP0296645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chartaceone c

Description

(+-)-Chartaceone C belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain (+-)-chartaceone C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on (+-)-chartaceone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208212D          

 49 53  0  0  0  0            999 V2000
   -3.5724   -6.1875    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 O   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
   -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   -2.4750    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
   -2.1434   -1.2375    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.0000   -0.0000    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
   -1.4289    2.4750    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
   -2.1434    3.7125    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
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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    2.0625    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    2.0625    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    0.8250    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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    1.4289   -2.4750    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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  2  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  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
 21 37  2  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  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  2  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
    5.0673    5.2771   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    4.5206   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619    4.7262    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3263    3.4219   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.3304   -2.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    3.1008   -2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    1.8295   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.8413   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091   -0.3696   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4593   -0.2321    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.7026    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.8949    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.1510    3.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -0.7767    2.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.9839    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746   -0.9273   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -2.3228   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -3.0089   -0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -2.9853   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475   -2.3105   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -0.9708   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.2312   -0.4321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0410    1.2335   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9053    1.8159    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7135    3.2860    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    3.8507    1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    5.3227    2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337    5.7753    2.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    5.0669    3.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    7.1519    2.9642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -0.6006   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -1.3842   -1.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -1.7387   -2.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5862   -1.3059   -3.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -0.5204   -3.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.1680   -2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797   -0.2939   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.0316   -0.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1266   -2.9872    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -4.3824    0.1623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4208   -4.8519    0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -5.9064    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -6.3714    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -5.7361    1.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701   -4.6723    2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -4.2412    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9502   -4.8795    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -4.4414    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597   -5.1839   -0.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590    4.0473    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    3.6593   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    2.4537   -0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    2.5930   -3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    4.3199   -2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    2.9850   -2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    3.9204   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    1.7968   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    1.0020   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -1.1882   -1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.3002    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.6211    3.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9831    0.3162    3.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -1.3503    2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -1.7041    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -3.9504   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -0.5418    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    1.8286   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.2159    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    3.7943    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    3.3986    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    3.6606    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071    3.3200    2.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6212    5.6284    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8247    5.8105    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    7.6830    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767   -1.7431   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8061   -2.3645   -2.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2245   -1.6119   -4.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.1888   -4.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    0.4485   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    1.6964   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -4.7966   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796   -6.4005   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8794   -7.1948    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543   -6.0747    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -4.2004    3.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -3.4131    2.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193   -4.3414    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -5.9813    1.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 39  1  0
 39 40  1  0
 40 47  1  0
 47 48  1  0
 48 49  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 30  1  0
 28 29  2  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 21 37  2  0
 37 38  1  0
 15 10  1  0
 37 16  1  0
 48 19  1  0
 46 41  1  0
 36 31  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  8 58  1  0
  9 59  1  6
 11 60  1  0
 12 61  1  0
 13 62  1  0
 14 63  1  0
 15 64  1  0
 18 65  1  0
 40 82  1  6
 47 88  1  0
 47 89  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 45 86  1  0
 46 87  1  0
 22 66  1  1
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 30 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 35 79  1  0
 36 80  1  0
 38 81  1  0
M  END


  Mrv1652309102208212D          

 49 53  0  0  0  0            999 V2000
   -3.5724   -6.1875    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 O   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
   -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   -2.4750    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
   -2.1434   -1.2375    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.0000   -0.0000    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
   -1.4289    2.4750    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
   -2.1434    3.7125    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
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    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    2.0625    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    2.0625    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    0.8250    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 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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    1.4289   -2.4750    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 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  2  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  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
 21 37  2  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  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  2  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 19 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCC\C=C\C(C1=CC=CC=C1)C1=C(O)C2=C(OC(CC2=O)C2=CC=CC=C2)C(C(\C=C\CCCC(O)=O)C2=CC=CC=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H40O8/c42-32-26-33(29-20-10-3-11-21-29)49-41-37(31(28-18-8-2-9-19-28)23-13-5-15-25-35(45)46)39(47)36(40(48)38(32)41)30(27-16-6-1-7-17-27)22-12-4-14-24-34(43)44/h1-3,6-13,16-23,30-31,33,47-48H,4-5,14-15,24-26H2,(H,43,44)(H,45,46)/b22-12+,23-13+

> <INCHI_KEY>
RGZSPQYXJSDKAN-FWSOMWAYSA-N

> <FORMULA>
C41H40O8

> <MOLECULAR_WEIGHT>
660.763

> <EXACT_MASS>
660.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.18065128113508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-7-{8-[(2E)-6-carboxy-1-phenylhex-2-en-1-yl]-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-6-yl}-7-phenylhept-5-enoic acid

> <JCHEM_LOGP>
8.977659425333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9937441374898843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3917715842371527

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9639647498925

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
189.4544999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
chartaceone C

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   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      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9   17   37                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   48                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   37                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   21   16   38                                                  
CONECT   38   37                                                            
CONECT   39   20   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   40   48                                                       
CONECT   48   47   19   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₀O₈

Average Mass

660.7630 Da

Monoisotopic Mass

660.27232 Da

IUPAC Name

(5E)-7-{8-[(2E)-6-carboxy-1-phenylhex-2-en-1-yl]-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-6-yl}-7-phenylhept-5-enoic acid

Traditional Name

chartaceone C

CAS Registry Number

Not Available

SMILES

OC(=O)CCC\C=C\C(C1=CC=CC=C1)C1=C(O)C2=C(OC(CC2=O)C2=CC=CC=C2)C(C(\C=C\CCCC(O)=O)C2=CC=CC=C2)=C1O

InChI Identifier

InChI=1S/C41H40O8/c42-32-26-33(29-20-10-3-11-21-29)49-41-37(31(28-18-8-2-9-19-28)23-13-5-15-25-35(45)46)39(47)36(40(48)38(32)41)30(27-16-6-1-7-17-27)22-12-4-14-24-34(43)44/h1-3,6-13,16-23,30-31,33,47-48H,4-5,14-15,24-26H2,(H,43,44)(H,45,46)/b22-12+,23-13+

InChI Key

RGZSPQYXJSDKAN-FWSOMWAYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Medium-chain fatty acid
Aryl ketone
Alkyl aryl ether
Heterocyclic fatty acid
Hydroxy fatty acid
Benzenoid
Unsaturated fatty acid
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Fatty acid
Vinylogous acid
Ketone
Ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:68935 )
dihydroxyflavanone (CHEBI:68935 )

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	8.98	ChemAxon
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	189.45 m³·mol⁻¹	ChemAxon
Polarizability	73.18 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28487483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56834069

PDB ID

Not Available

ChEBI ID

68935

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for chartaceone c (NP0296645)

MOL for NP0296645 (chartaceone c)

3D MOL for NP0296645 (chartaceone c)

3D SDF for NP0296645 (chartaceone c)

3D-SDF for NP0296645 (chartaceone c)

PDB for NP0296645 (chartaceone c)

3D PDB for NP0296645 (chartaceone c)

SMILES for NP0296645 (chartaceone c)

INCHI for NP0296645 (chartaceone c)

Structure for NP0296645 (chartaceone c)

3D Structure for NP0296645 (chartaceone c)