NP-MRD: Showing NP-Card for Kodaistatin C (NP0003429)

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Record Information

Version

1.0

Created at

2020-12-09 00:41:14 UTC

Updated at

2021-07-15 16:46:24 UTC

NP-MRD ID

NP0003429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kodaistatin C

Provided By

NPAtlas

Description

(5Z)-3-(2-{5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl}-4,5-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. Kodaistatin C is found in Aspergillus and Aspergillus terreus Thom DSM 11247 . It was first documented in 2000 (PMID: 10994809). Based on a literature review very few articles have been published on (5Z)-3-(2-{5-acetyl-2-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl}-4,5-dihydroxyphenyl)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 81 84  0  0  0  0            999 V2000
   -7.1412    0.5040    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.5110    0.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1608   -0.3021   -0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3824    1.0990   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.3711   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.2417   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -2.2110   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.2439    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.0459   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.9826    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.8078    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.0009    1.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1289    0.4400    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.9824   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    0.3699   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5147   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    0.0605   -3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2014   -4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.5436   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.0099   -5.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.6864   -3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.2172   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.4166   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.2616    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.5032    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.4486    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.0484    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.8484    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -1.5872    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -2.3759    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -2.4373    2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -3.2361    3.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.7014    3.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.7873    4.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343   -0.9148    3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.6374   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.6720   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -2.6416   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    2.4134   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750    2.3930   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    3.2668   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    3.9828   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.4373   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.8062    1.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9936    3.7951    1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.5213    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.3404    3.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218    1.1038    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602    1.1582    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -0.0217    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148   -0.4271    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753   -1.5304    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202   -0.9888   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615    1.8874   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.3012   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.0916   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.3385    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -1.8347   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1408   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.5745   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5191    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7793   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.1463    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.1749    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    0.9898   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    0.6277   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.4653   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.1628   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    2.2709    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.9228    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.5838   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -2.9494    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -3.2440    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -1.2461    5.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116   -0.3555    3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    3.2786   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    4.9221   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    4.1586   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    3.3301   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    3.1271    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    4.6704    1.6797 H   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 13  1  0  0  0  0
 22 15  1  0  0  0  0
 37 23  1  0  0  0  0
 35 28  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 16 65  1  0  0  0  0
 18 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 40 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 44 80  1  6  0  0  0
 45 81  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -7.1412    0.5040    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.5110    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608   -0.3021   -0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3824    1.0990   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.3711   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.2417   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -2.2110   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.2439    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.0459   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.9826    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.8078    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.0009    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.4400    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.9824   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    0.3699   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5147   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    0.0605   -3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2014   -4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.5436   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.0099   -5.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4803   -0.4166   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1042   -0.0484    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.8484    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -1.5872    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -2.3759    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -2.4373    2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -3.2361    3.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.7014    3.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.7873    4.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343   -0.9148    3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.6374   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0546   -2.6416   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7747    3.9828   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.4373   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0602    1.1582    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0753   -1.8347   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1408   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.5745   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5191    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7793   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.1463    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.1749    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    0.9898   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    0.6277   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.4653   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.1628   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    2.2709    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.9228    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.5838   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -2.9494    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -3.2440    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -1.2461    5.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116   -0.3555    3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    3.2786   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    4.9221   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    4.1586   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    3.3301   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    3.1271    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    4.6704    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  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
 31 33  1  0
 33 34  1  0
 33 35  2  0
 26 36  1  0
 36 37  1  0
 37 38  2  0
 14 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 13  1  0
 22 15  1  0
 37 23  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 12 63  1  0
 12 64  1  0
 16 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 25 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 44 80  1  6
 45 81  1  0
M  END


  Mrv1652307012117093D          

 81 84  0  0  0  0            999 V2000
   -7.1412    0.5040    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.5110    0.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1608   -0.3021   -0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3824    1.0990   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.3711   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.2417   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -2.2110   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.2439    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.0459   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.9826    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.8078    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.0009    1.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1289    0.4400    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.9824   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    0.3699   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5147   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    0.0605   -3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2014   -4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.5436   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.0099   -5.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.6864   -3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.2172   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.4166   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.2616    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.5032    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.4486    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.0484    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.8484    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -1.5872    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -2.3759    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -2.4373    2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -3.2361    3.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.7014    3.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.7873    4.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343   -0.9148    3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.6374   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.6720   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -2.6416   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    2.4134   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750    2.3930   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    3.2668   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    3.9828   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.4373   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.8062    1.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9936    3.7951    1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.5213    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.3404    3.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218    1.1038    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602    1.1582    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -0.0217    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148   -0.4271    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753   -1.5304    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202   -0.9888   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615    1.8874   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4441    1.0916   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.3385    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -1.8347   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1408   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.5745   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5191    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7793   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.1463    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.1749    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    0.9898   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    0.6277   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.4653   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.1628   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    2.2709    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.9228    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.5838   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -2.9494    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -3.2440    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -1.2461    5.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116   -0.3555    3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    3.2786   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    4.9221   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    4.1586   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    3.3301   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    3.1271    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    4.6704    1.6797 H   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  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 21  1  0  0  0  0
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 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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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
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 46 47  2  0  0  0  0
 46 13  1  0  0  0  0
 22 15  1  0  0  0  0
 37 23  1  0  0  0  0
 35 28  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 16 65  1  0  0  0  0
 18 66  1  0  0  0  0
 20 67  1  0  0  0  0
 21 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 40 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 42 79  1  0  0  0  0
 44 80  1  6  0  0  0
 45 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003429

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O12/c1-5-16(2)10-17(3)6-8-20(37)13-23-30(35(46,18(4)36)33(44)31(23)42)22-15-27(41)26(40)14-21(22)29-32(43)28(47-34(29)45)12-19-7-9-24(38)25(39)11-19/h6-12,14-16,33,38-41,43-44,46H,5,13H2,1-4H3/b8-6+,17-10+,28-12-/t16-,33+,35-/m1/s1

> <INCHI_KEY>
KFMTUTLQSGURRM-MARNYXESSA-N

> <FORMULA>
C35H34O12

> <MOLECULAR_WEIGHT>
646.645

> <EXACT_MASS>
646.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.47384683536332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
3.9119000360000005

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.596396757414334

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382501204902802

> <JCHEM_PKA_STRONGEST_BASIC>
-4.110212849797882

> <JCHEM_POLAR_SURFACE_AREA>
219.11999999999998

> <JCHEM_REFRACTIVITY>
174.32750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -7.1412    0.5040    1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -0.5110    0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1608   -0.3021   -0.5225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3824    1.0990   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.3711   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.2417   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -2.2110   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -1.2439    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.0459   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.9826    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.8078    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.0009    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    0.4400    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    0.9824   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608    0.3699   -1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    0.5147   -2.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    0.0605   -3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067    0.2014   -4.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151   -0.5436   -3.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -1.0099   -5.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -0.6864   -3.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -0.2172   -1.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -0.4166   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.2616    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.5032    0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -0.4486    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -0.0484    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300   -0.8484    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -1.5872    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -2.3759    1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089   -2.4373    2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -3.2361    3.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7123   -1.7014    3.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1445   -1.7873    4.9439 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6343   -0.9148    3.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.6374   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.6720   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -2.6416   -1.7758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    2.4134   -0.0357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750    2.3930   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    3.2668   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747    3.9828   -2.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    3.4373   -1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    2.8062    1.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9936    3.7951    1.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    1.5213    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.3404    3.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218    1.1038    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0602    1.1582    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1363   -0.0217    2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2148   -0.4271    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1753   -1.5304    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4202   -0.9888   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615    1.8874   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    1.3012   -1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441    1.0916   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.3385    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753   -1.8347   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -3.1408   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.5745   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -0.5191    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7793   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -1.1463    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -1.1749    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8076    0.9898   -2.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    0.6277   -4.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -1.4653   -5.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -1.1628   -3.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    2.2709    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    0.9228    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -1.5838   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -2.9494    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524   -3.2440    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -1.2461    5.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1116   -0.3555    3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    3.2786   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768    4.9221   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    4.1586   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    3.3301   -2.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    3.1271    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    4.6704    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  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
 31 33  1  0
 33 34  1  0
 33 35  2  0
 26 36  1  0
 36 37  1  0
 37 38  2  0
 14 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 13  1  0
 22 15  1  0
 37 23  1  0
 35 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  9 62  1  0
 12 63  1  0
 12 64  1  0
 16 65  1  0
 18 66  1  0
 20 67  1  0
 21 68  1  0
 25 69  1  0
 27 70  1  0
 29 71  1  0
 30 72  1  0
 32 73  1  0
 34 74  1  0
 35 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 42 79  1  0
 44 80  1  6
 45 81  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  C   UNK     0      -7.141   0.504   1.648  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.215  -0.511   0.550  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.161  -0.302  -0.523  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.382   1.099  -1.129  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.805  -0.371  -0.003  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.917  -1.242  -0.428  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.256  -2.211  -1.470  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.564  -1.244   0.158  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.594  -2.046  -0.181  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.254  -1.983   0.463  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.588  -2.808   0.052  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.002  -1.001   1.505  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.129   0.440   1.069  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.074   0.982  -0.105  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.161   0.370  -1.432  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.894   0.515  -2.366  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.779   0.061  -3.646  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.807   0.201  -4.559  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.415  -0.544  -3.975  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.539  -1.010  -5.282  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.420  -0.686  -3.099  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.317  -0.217  -1.756  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.480  -0.417  -0.906  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.097   0.262   0.011  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.762   1.503   0.475  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.265  -0.449   0.552  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.104  -0.048   1.490  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.230  -0.848   1.941  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.934  -1.587   1.016  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.012  -2.376   1.364  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.409  -2.437   2.674  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.504  -3.236   3.041  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.712  -1.701   3.615  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.145  -1.787   4.944  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.634  -0.915   3.255  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.340  -1.637  -0.105  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.283  -1.672  -1.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.055  -2.642  -1.776  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.443   2.413  -0.036  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.875   2.393  -0.146  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.115   3.267  -1.079  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.775   3.983  -2.039  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.299   3.437  -1.219  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.102   2.806   1.378  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.994   3.795   1.845  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.339   1.521   2.057  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.659   1.340   3.238  0.00  0.00           O+0
HETATM   48  H   UNK     0      -6.222   1.104   1.516  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.060   1.158   1.653  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.136  -0.022   2.636  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.215  -0.427   0.065  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.175  -1.530   0.971  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.420  -0.989  -1.338  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.362   1.887  -0.350  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.689   1.301  -1.950  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.444   1.092  -1.503  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.498   0.339   0.784  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.075  -1.835  -2.511  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.636  -3.141  -1.309  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.307  -2.575  -1.455  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.348  -0.519   0.946  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.745  -2.779  -0.949  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.779  -1.146   2.301  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.978  -1.175   1.988  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.808   0.990  -2.047  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.682   0.628  -4.372  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.410  -1.465  -5.570  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.356  -1.163  -3.385  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.373   2.271   0.241  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.941   0.923   1.943  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.674  -1.584  -0.036  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.555  -2.949   0.627  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.752  -3.244   4.021  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.627  -1.246   5.622  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.112  -0.356   3.996  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.228   3.279  -0.358  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.177   4.922  -1.605  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.196   4.159  -2.965  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.628   3.330  -2.299  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.931   3.127   1.465  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.546   4.670   1.680  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   57                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   58   59   60                                             
CONECT    8    6    9   61                                                  
CONECT    9    8   10   62                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   63   64                                             
CONECT   13   12   14   46                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   65                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   66                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   67                                                       
CONECT   21   19   22   68                                                  
CONECT   22   21   23   15                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   69                                                       
CONECT   26   24   27   36                                                  
CONECT   27   26   28   70                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   71                                                  
CONECT   30   29   31   72                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   73                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33   74                                                       
CONECT   35   33   28   75                                                  
CONECT   36   26   37                                                       
CONECT   37   36   38   23                                                  
CONECT   38   37                                                            
CONECT   39   14   40   41   44                                             
CONECT   40   39   76                                                       
CONECT   41   39   42   43                                                  
CONECT   42   41   77   78   79                                             
CONECT   43   41                                                            
CONECT   44   39   45   46   80                                             
CONECT   45   44   81                                                       
CONECT   46   44   47   13                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   40                                                            
CONECT   77   42                                                            
CONECT   78   42                                                            
CONECT   79   42                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -7.1412    0.5040    1.6484 C   0  0  0  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

C₃₅H₃₄O₁₂

Average Mass

646.6450 Da

Monoisotopic Mass

646.20503 Da

IUPAC Name

(5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2,5-dihydrofuran-2-one

Traditional Name

(5Z)-3-{2-[(4R,5R)-5-acetyl-2-[(3E,5E,7R)-5,7-dimethyl-2-oxonona-3,5-dien-1-yl]-4,5-dihydroxy-3-oxocyclopent-1-en-1-yl]-4,5-dihydroxyphenyl}-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxyfuran-2-one

CAS Registry Number

Not Available

SMILES

CCC(C)\C=C(/C)\C=C\C(=O)CC1=C(C2=CC(O)=C(O)C=C2C2=C(O)\C(OC2=O)=C\C2=CC(O)=C(O)C=C2)C(O)(C(O)C1=O)C(C)=O

InChI Identifier

InChI=1S/C35H34O12/c1-5-16(2)10-17(3)6-8-20(37)13-23-30(35(46,18(4)36)33(44)31(23)42)22-15-27(41)26(40)14-21(22)29-32(43)28(47-34(29)45)12-19-7-9-24(38)25(39)11-19/h6-12,14-16,33,38-41,43-44,46H,5,13H2,1-4H3/b8-6+,17-10+,28-12-

InChI Key

KFMTUTLQSGURRM-MARNYXESSA-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
Aspergillus	NPAtlas	10994809
Aspergillus terreus Thom DSM 11247	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
2-furanone
Acryloyl-group
Alpha-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Tertiary alcohol
Enol ester
Enone
1,2-diol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Enol
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.86	ALOGPS
logP	3.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.33 m³·mol⁻¹	ChemAxon
Polarizability	65.47 Å³	ChemAxon
Number of Rings	4	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

NPA007177

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54721310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Vertesy L, Burger HJ, Kenja J, Knauf M, Kogler H, Paulus EF, Ramakrishna NV, Swamy KH, Vijayakumar EK, Hammann P: Kodaistatins, novel inhibitors of glucose-6-phosphate translocase T1 from Aspergillus terreus thom DSM 11247. Isolation and structural elucidation. J Antibiot (Tokyo). 2000 Jul;53(7):677-86. doi: 10.7164/antibiotics.53.677. [PubMed:10994809 ]

Showing NP-Card for Kodaistatin C (NP0003429)

MOL for NP0003429 (Kodaistatin C)

3D MOL for NP0003429 (Kodaistatin C)

3D SDF for NP0003429 (Kodaistatin C)

3D-SDF for NP0003429 (Kodaistatin C)

PDB for NP0003429 (Kodaistatin C)

3D PDB for NP0003429 (Kodaistatin C)

SMILES for NP0003429 (Kodaistatin C)

INCHI for NP0003429 (Kodaistatin C)

Structure for NP0003429 (Kodaistatin C)

3D Structure for NP0003429 (Kodaistatin C)