NP-MRD: Showing NP-Card for Phellinstatin (NP0009764)

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Record Information

Version

2.0

Created at

2021-01-05 19:19:58 UTC

Updated at

2021-07-15 17:04:11 UTC

NP-MRD ID

NP0009764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phellinstatin

Provided By

NPAtlas

Description

Phellinstatin is found in Phellinus and Tropicoporus linteus. Phellinstatin was first documented in 2011 (PMID: 21316961). Based on a literature review very few articles have been published on 3-(2-{2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl}-4,5-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

 80 86  0  0  0  0            999 V2000
    0.1698    3.4577    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    3.2817    2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.3218    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    4.1774    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    5.2096   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.9825    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.9649    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7515    1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3022   -0.3072    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -1.5105    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -2.6988    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.6546   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.8423   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.6928   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -4.6443   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -5.8890   -3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -6.7732   -3.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -8.0678   -4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -6.4081   -4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -7.2927   -5.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -5.1063   -4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -4.1996   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.9042   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -2.7903   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.9808   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.5396   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4348   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.9006   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.1372   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    2.4596   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    2.6280    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.8740    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    4.9805    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    6.2348    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    4.8321    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    5.9253   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.5576   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.5609   -3.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.7472   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7504   -4.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4608   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.3427   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.7787   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.2569    2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.0013    2.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    0.5575    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.2542    4.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.2759    4.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    1.5841    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008    2.0977    5.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866    2.4112    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658    3.7354    3.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    1.8747    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    2.1668    2.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    5.2426    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    5.9455   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.8704   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    0.9440    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -3.6523    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.8063   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.6234   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -6.2477   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -8.7220   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -6.9730   -5.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -4.7982   -4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -3.9358   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.5121   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    1.7691   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2984   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    1.7660    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    4.0082    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    7.0264    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    5.8821   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.4949   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.2924    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.2950    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4192    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.0762    5.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    4.3451    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.5616    2.6721 H   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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
 24 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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 10 44  1  0  0  0  0
 44 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
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
  7 54  1  0  0  0  0
 54  2  1  0  0  0  0
 45  8  1  0  0  0  0
 53 46  1  0  0  0  0
 42  9  1  0  0  0  0
 22 15  1  0  0  0  0
 39 23  1  0  0  0  0
 37 30  1  0  0  0  0
  3 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  8 58  1  6  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
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 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 45 75  1  1  0  0  0
 47 76  1  0  0  0  0
 48 77  1  0  0  0  0
 50 78  1  0  0  0  0
 52 79  1  0  0  0  0
 53 80  1  0  0  0  0
M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
    0.1698    3.4577    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    3.2817    2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.3218    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    4.1774    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    5.2096   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.9825    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.9649    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7515    1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3022   -0.3072    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -1.5105    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -2.6988    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.6546   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.8423   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.6928   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -4.6443   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -5.8890   -3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -6.7732   -3.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -8.0678   -4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -6.4081   -4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -7.2927   -5.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -5.1063   -4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -4.1996   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.9042   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -2.7903   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.9808   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.5396   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4348   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.9006   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.1372   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    2.4596   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    2.6280    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.8740    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    4.9805    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    6.2348    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    4.8321    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    5.9253   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.5576   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.5609   -3.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.7472   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7504   -4.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4608   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7638   -1.2569    2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.0013    2.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    0.5575    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.2542    4.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.2759    4.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    1.5841    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008    2.0977    5.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866    2.4112    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9798    0.9440    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -3.6523    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.8063   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.6234   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -6.2477   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -8.7220   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -6.9730   -5.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -4.7982   -4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -3.9358   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.5121   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    1.7691   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2984   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    1.7660    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    4.0082    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    7.0264    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    5.8821   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.4949   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.2924    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.2950    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4192    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.0762    5.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    4.3451    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.5616    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 27 38  1  0
 38 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
 42 43  2  0
 10 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
  7 54  1  0
 54  2  1  0
 45  8  1  0
 53 46  1  0
 42  9  1  0
 22 15  1  0
 39 23  1  0
 37 30  1  0
  3 55  1  0
  5 56  1  0
  6 57  1  0
  8 58  1  6
 11 59  1  0
 13 60  1  0
 14 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 21 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 36 73  1  0
 37 74  1  0
 45 75  1  1
 47 76  1  0
 48 77  1  0
 50 78  1  0
 52 79  1  0
 53 80  1  0
M  END


  Mrv1652307012120343D          

 80 86  0  0  0  0            999 V2000
    0.1698    3.4577    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    3.2817    2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.3218    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    4.1774    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    5.2096   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.9825    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.9649    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7515    1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3022   -0.3072    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -1.5105    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -2.6988    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.6546   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.8423   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.6928   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -4.6443   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -5.8890   -3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -6.7732   -3.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -8.0678   -4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -6.4081   -4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -7.2927   -5.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -5.1063   -4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -4.1996   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.9042   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -2.7903   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.9808   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.5396   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4348   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.9006   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.1372   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    2.4596   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    2.6280    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.8740    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    4.9805    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    6.2348    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    4.8321    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    5.9253   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.5576   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.5609   -3.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.7472   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7504   -4.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4608   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.3427   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.7787   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.2569    2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.0013    2.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    0.5575    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.2542    4.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.2759    4.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    1.5841    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008    2.0977    5.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866    2.4112    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658    3.7354    3.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    1.8747    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    2.1668    2.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    5.2426    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    5.9455   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.8704   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    0.9440    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -3.6523    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.8063   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.6234   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -6.2477   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -8.7220   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -6.9730   -5.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -4.7982   -4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -3.9358   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.5121   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    1.7691   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2984   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    1.7660    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    4.0082    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    7.0264    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    5.8821   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.4949   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.2924    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.2950    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4192    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.0762    5.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    4.3451    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.5616    2.6721 H   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  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
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 27 38  1  0  0  0  0
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 39 40  2  0  0  0  0
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 10 44  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
  7 54  1  0  0  0  0
 54  2  1  0  0  0  0
 45  8  1  0  0  0  0
 53 46  1  0  0  0  0
 42  9  1  0  0  0  0
 22 15  1  0  0  0  0
 39 23  1  0  0  0  0
 37 30  1  0  0  0  0
  3 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6 57  1  0  0  0  0
  8 58  1  6  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 45 75  1  1  0  0  0
 47 76  1  0  0  0  0
 48 77  1  0  0  0  0
 50 78  1  0  0  0  0
 52 79  1  0  0  0  0
 53 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=O)OC(=C1[H])[C@@]1([H])C2=C(O[C@]1([H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H])C([H])=C(OC2=O)C(\[H])=C(/[H])C1=C([H])C(O[H])=C(O[H])C([H])=C1C1=C(O[H])C([H])=C(OC1=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1

> <INCHI_KEY>
KAEWYNFUJFCGQA-UPSVAIHWSA-N

> <FORMULA>
C39H26O15

> <MOLECULAR_WEIGHT>
734.622

> <EXACT_MASS>
734.127170137

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
73.22943008084395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(E)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl]-4,5-dihydroxyphenyl}-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.426561904

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.2361969227855125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.854289130918427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.181096566901208

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
197.01650000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(E)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2H,3H-furo[3,2-c]pyran-6-yl]ethenyl]-4,5-dihydroxyphenyl}-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
    0.1698    3.4577    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    3.2817    2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.3218    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    4.1774    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    5.2096   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.9825    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.9649    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7515    1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3022   -0.3072    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -1.5105    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -2.6988    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.6546   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258   -3.8423   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -3.6928   -2.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -4.6443   -2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -5.8890   -3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -6.7732   -3.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -8.0678   -4.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -6.4081   -4.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948   -7.2927   -5.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -5.1063   -4.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -4.1996   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.9042   -3.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -2.7903   -2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.9808   -1.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -1.5396   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -0.4348   -2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.9006   -1.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.1372   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852    2.4596   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    2.6280    0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    3.8740    1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    4.9805    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    6.2348    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805    4.8321    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688    5.9253   -0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    3.5576   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.5609   -3.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -1.7472   -3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.7504   -4.6787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -1.4608   -0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.3427   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8538    0.7787   -0.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -1.2569    2.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -0.0013    2.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5210    0.5575    3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.2542    4.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284    0.2759    4.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    1.5841    4.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9008    2.0977    5.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866    2.4112    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658    3.7354    3.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    1.8747    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    2.1668    2.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    5.2426    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    5.9455   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    2.8704   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    0.9440    0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -3.6523    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -4.8063   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -2.6234   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -6.2477   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -8.7220   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742   -6.9730   -5.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -4.7982   -4.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -3.9358   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -1.5121   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    1.7691   -2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972    0.2984   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    1.7660    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    4.0082    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    7.0264    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680    5.8821   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.4949   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -0.2924    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.2950    4.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4192    5.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1098    3.0762    5.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    4.3451    3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    2.5616    2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  2  0
 27 38  1  0
 38 39  1  0
 39 40  2  0
 12 41  1  0
 41 42  1  0
 42 43  2  0
 10 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
  7 54  1  0
 54  2  1  0
 45  8  1  0
 53 46  1  0
 42  9  1  0
 22 15  1  0
 39 23  1  0
 37 30  1  0
  3 55  1  0
  5 56  1  0
  6 57  1  0
  8 58  1  6
 11 59  1  0
 13 60  1  0
 14 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 21 65  1  0
 25 66  1  0
 26 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 36 73  1  0
 37 74  1  0
 45 75  1  1
 47 76  1  0
 48 77  1  0
 50 78  1  0
 52 79  1  0
 53 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0       0.170   3.458   3.540  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.670   3.282   2.599  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.799   4.322   1.713  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.696   4.177   0.674  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.852   5.210  -0.238  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.404   2.982   0.605  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.220   1.965   1.546  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.985   0.752   1.417  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.302  -0.307   0.623  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.836  -1.510   1.022  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.388  -2.699   0.397  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.460  -2.655  -0.563  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.926  -3.842  -1.294  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.078  -3.693  -2.122  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.767  -4.644  -2.942  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.295  -5.889  -3.147  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.948  -6.773  -3.946  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.457  -8.068  -4.159  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.122  -6.408  -4.572  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.795  -7.293  -5.386  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.608  -5.106  -4.353  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.971  -4.200  -3.554  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.420  -2.904  -3.176  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.316  -2.790  -2.094  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.793  -3.981  -1.569  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.666  -1.540  -1.622  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.133  -0.435  -2.215  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.488   0.901  -1.701  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.361   1.137  -0.773  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.685   2.460  -0.275  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.787   2.628   0.587  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.037   3.874   1.122  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.263   4.981   0.863  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.548   6.235   1.430  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.181   4.832   0.020  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.369   5.925  -0.268  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.930   3.558  -0.526  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.308  -0.561  -3.221  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.961  -1.747  -3.688  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.147  -1.750  -4.679  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.952  -1.461  -0.931  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.352  -0.343  -0.366  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.854   0.779  -0.729  0.00  0.00           O+0
HETATM   44  O   UNK     0      -3.764  -1.257   2.028  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.365  -0.001   2.655  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.521   0.558   3.369  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.327  -0.254   4.164  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.428   0.276   4.811  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.788   1.584   4.717  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.901   2.098   5.374  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.987   2.411   3.921  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.366   3.735   3.838  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.873   1.875   3.268  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.354   2.167   2.503  0.00  0.00           O+0
HETATM   55  H   UNK     0      -0.204   5.243   1.829  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.535   5.946  -0.097  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.103   2.870  -0.205  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.980   0.944   0.871  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.801  -3.652   0.704  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.336  -4.806  -1.151  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.415  -2.623  -2.175  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.625  -6.248  -2.682  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.949  -8.722  -4.764  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.674  -6.973  -5.841  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.541  -4.798  -4.839  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.446  -3.936  -0.796  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.365  -1.512  -0.783  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.960   1.769  -2.146  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.897   0.298  -0.319  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.386   1.766   0.781  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.891   4.008   1.787  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.952   7.026   1.233  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.568   5.882  -0.870  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.056   3.495  -1.182  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.513  -0.292   3.282  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.038  -1.295   4.231  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.011  -0.419   5.419  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.110   3.076   5.257  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.789   4.345   3.264  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.292   2.562   2.672  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4   55                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   56                                                       
CONECT    6    4    7   57                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   45   58                                             
CONECT    9    8   10   42                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   60                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   63                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   64                                                       
CONECT   21   19   22   65                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   66                                                       
CONECT   26   24   27   67                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29   68                                                  
CONECT   29   28   30   69                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   70                                                  
CONECT   32   31   33   71                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   72                                                       
CONECT   35   33   36   37                                                  
CONECT   36   35   73                                                       
CONECT   37   35   30   74                                                  
CONECT   38   27   39                                                       
CONECT   39   38   40   23                                                  
CONECT   40   39                                                            
CONECT   41   12   42                                                       
CONECT   42   41   43    9                                                  
CONECT   43   42                                                            
CONECT   44   10   45                                                       
CONECT   45   44   46    8   75                                             
CONECT   46   45   47   53                                                  
CONECT   47   46   48   76                                                  
CONECT   48   47   49   77                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   78                                                       
CONECT   51   49   52   53                                                  
CONECT   52   51   79                                                       
CONECT   53   51   46   80                                                  
CONECT   54    7    2                                                       
CONECT   55    3                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    8                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   45                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   50                                                            
CONECT   79   52                                                            
CONECT   80   53                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
    0.1698    3.4577    3.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    3.2817    2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.3218    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    4.1774    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    5.2096   -0.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    2.9825    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    1.9649    1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7515    1.4174 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₂₆O₁₅

Average Mass

734.6220 Da

Monoisotopic Mass

734.12717 Da

IUPAC Name

3-{2-[(E)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2-oxo-2H-pyran-6-yl)-4-oxo-2H,3H,4H-furo[3,2-c]pyran-6-yl]ethenyl]-4,5-dihydroxyphenyl}-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one

Traditional Name

3-{2-[(E)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(4-hydroxy-6-oxopyran-2-yl)-4-oxo-2H,3H-furo[3,2-c]pyran-6-yl]ethenyl]-4,5-dihydroxyphenyl}-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC(=O)OC(=C1)[C@@H]1[C@H](OC2=C1C(=O)OC(\C=C\C1=CC(O)=C(O)C=C1C1=C(O)C=C(OC1=O)\C=C\C1=CC(O)=C(O)C=C1)=C2)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1

InChI Key

KAEWYNFUJFCGQA-UPSVAIHWSA-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
Phellinus	NPAtlas	21316961
Tropicoporus linteus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.68	ALOGPS
logP	4.43	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	197.02 m³·mol⁻¹	ChemAxon
Polarizability	73.23 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA019616

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26385089

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54728876

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cho JY, Kwon YJ, Sohn MJ, Seok SJ, Kim WG: Phellinstatin, a new inhibitor of enoyl-ACP reductase produced by the medicinal fungus Phellinus linteus. Bioorg Med Chem Lett. 2011 Mar 15;21(6):1716-8. doi: 10.1016/j.bmcl.2011.01.080. Epub 2011 Jan 22. [PubMed:21316961 ]

Showing NP-Card for Phellinstatin (NP0009764)

MOL for NP0009764 (Phellinstatin)

3D MOL for NP0009764 (Phellinstatin)

3D SDF for NP0009764 (Phellinstatin)

3D-SDF for NP0009764 (Phellinstatin)

PDB for NP0009764 (Phellinstatin)

3D PDB for NP0009764 (Phellinstatin)

SMILES for NP0009764 (Phellinstatin)

INCHI for NP0009764 (Phellinstatin)

Structure for NP0009764 (Phellinstatin)

3D Structure for NP0009764 (Phellinstatin)