NP-MRD: Showing NP-Card for 3''-Demethylchartreusin (NP0005175)

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Record Information

Version

2.0

Created at

2020-12-09 02:29:58 UTC

Updated at

2021-07-15 16:51:15 UTC

NP-MRD ID

NP0005175

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3''-Demethylchartreusin

Provided By

NPAtlas

Description

3-({4,5-Dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. 3''-Demethylchartreusin is found in Streptomyces and Streptomyces chartreusis. 3''-Demethylchartreusin was first documented in 1992 (PMID: 1500353). Based on a literature review very few articles have been published on 3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

 75 81  0  0  0  0            999 V2000
    1.4533    4.5167    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    3.8608   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    4.6140   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.0373   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.6747   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    2.1169   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.8157   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.3254   -2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.0066   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.3641   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.9838   -2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.0955   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -3.4462   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -4.1990   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.5922   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -2.2268   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.6701   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3435   -2.9177   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7261   -3.0446   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.0291    0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6306   -5.0502    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.8508    1.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8934   -3.1581    3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.7570    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4785   -0.9735    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7006    1.8025    2.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0653    2.1395    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    2.9306    1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9132    3.3664    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.5911   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0054    3.4878   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    1.2224   -0.4893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4346    0.7118   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.5082   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.1403   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.4040   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.6893   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.2773    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.5025   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    1.9441   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.5782   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    4.4974   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    5.6184    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    4.1901    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    5.6718   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    4.5948   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.8089   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -3.8865   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -5.2628   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -4.2070   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.3597    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -4.6517   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.7735   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.1798   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -2.7280   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -4.5169    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -5.9479    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.4738    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -2.3590    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.1889    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.6560    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.5807    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.6102    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.9190    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    3.2285    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.7815    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.3175    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.8378   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.0069   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.2122   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.1624   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 43  2  1  0  0  0  0
 44  5  1  0  0  0  0
 45  9  2  0  0  0  0
 38 12  1  0  0  0  0
 45 39  1  0  0  0  0
 26 18  1  0  0  0  0
 36 28  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  1  0  0  0
 20 56  1  6  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  0  0  0  0
 24 62  1  1  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 28 65  1  1  0  0  0
 30 66  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  6  0  0  0
 33 71  1  0  0  0  0
 34 72  1  6  0  0  0
 35 73  1  0  0  0  0
 36 74  1  6  0  0  0
 37 75  1  0  0  0  0
M  END

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
    1.4533    4.5167    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    3.8608   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    4.6140   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.0373   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.6747   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    2.1169   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.8157   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.3254   -2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.0066   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.3641   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.9838   -2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.0955   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -3.4462   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -4.1990   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.5922   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -2.2268   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.6701   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.4628    0.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3435   -2.9177   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.6598   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7261   -3.0446   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.0291    0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6306   -5.0502    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.8508    1.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8934   -3.1581    3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.7570    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7006    1.8025    2.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9382    2.5911   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0054    3.4878   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4346    0.7118   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.5082   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.1403   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.4040   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.6893   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.2773    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.5025   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    1.9441   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.5782   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    4.4974   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    5.6184    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    4.1901    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    5.6718   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    4.5948   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.8089   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -3.8865   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -5.2628   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -4.2070   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.3597    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -4.6517   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.7735   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.1798   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -2.7280   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -4.5169    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -5.9479    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.4738    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -2.3590    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.1889    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.6560    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.5807    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.6102    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.9190    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    3.2285    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.7815    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.3175    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.8378   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.0069   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.2122   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.1624   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 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
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 43  2  1  0
 44  5  1  0
 45  9  2  0
 38 12  1  0
 45 39  1  0
 26 18  1  0
 36 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
 11 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  1
 20 56  1  6
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
 23 61  1  0
 24 62  1  1
 25 63  1  0
 26 64  1  1
 28 65  1  1
 30 66  1  1
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  6
 33 71  1  0
 34 72  1  6
 35 73  1  0
 36 74  1  6
 37 75  1  0
M  END


  Mrv1652306242118173D          

 75 81  0  0  0  0            999 V2000
    1.4533    4.5167    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    3.8608   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    4.6140   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.0373   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.6747   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    2.1169   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.8157   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.3254   -2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.0066   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.3641   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.9838   -2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.0955   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -3.4462   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -4.1990   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.5922   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -2.2268   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.6701   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.4628    0.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3435   -2.9177   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.6598   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7261   -3.0446   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.0291    0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6306   -5.0502    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.8508    1.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8934   -3.1581    3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.7570    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4785   -0.9735    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.3458    0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8295    0.6410    1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    1.8025    2.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0653    2.1395    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    2.9306    1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9132    3.3664    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.5911   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0054    3.4878   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    1.2224   -0.4893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4346    0.7118   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.5082   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.1403   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.4040   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.6893   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.2773    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.5025   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    1.9441   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.5782   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    4.4974   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    5.6184    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    4.1901    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    5.6718   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    4.5948   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.8089   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -3.8865   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -5.2628   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -4.2070   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.3597    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -4.6517   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.7735   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.1798   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -2.7280   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -4.5169    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -5.9479    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.4738    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -2.3590    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.1889    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.6560    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.5807    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.6102    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.9190    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    3.2285    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.7815    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.3175    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.8378   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.0069   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.2122   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.1624   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 43  2  1  0  0  0  0
 44  5  1  0  0  0  0
 45  9  2  0  0  0  0
 38 12  1  0  0  0  0
 45 39  1  0  0  0  0
 26 18  1  0  0  0  0
 36 28  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
 11 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  1  0  0  0
 20 56  1  6  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  6  0  0  0
 23 61  1  0  0  0  0
 24 62  1  1  0  0  0
 25 63  1  0  0  0  0
 26 64  1  1  0  0  0
 28 65  1  1  0  0  0
 30 66  1  1  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  6  0  0  0
 33 71  1  0  0  0  0
 34 72  1  6  0  0  0
 35 73  1  0  0  0  0
 36 74  1  6  0  0  0
 37 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005175

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C([H])C([H])=C(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C2=C2OC(=O)C3=C4C(OC(=O)C1=C24)=C([H])C([H])=C3C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O14/c1-9-7-8-14-17-15(9)28(38)44-26-16-12(22(34)19(18(17)26)29(39)42-14)5-4-6-13(16)43-31-27(24(36)21(33)11(3)41-31)45-30-25(37)23(35)20(32)10(2)40-30/h4-8,10-11,20-21,23-25,27,30-37H,1-3H3/t10-,11-,20-,21-,23-,24-,25+,27+,30+,31+/m1/s1

> <INCHI_KEY>
YEHWMDOPGZMLDO-UHFFFAOYSA-N

> <FORMULA>
C31H30O14

> <MOLECULAR_WEIGHT>
626.567

> <EXACT_MASS>
626.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
61.502015744206524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),12,14,16(20)-octaene-10,17-dione

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.8308674016666668

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.110984521995885

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.067213393529602

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
149.60750000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),12,14,16(20)-octaene-10,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 81  0  0  0  0  0  0  0  0999 V2000
    1.4533    4.5167    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    3.8608   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    4.6140   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.0373   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.6747   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    2.1169   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.8157   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.3254   -2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.0066   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.3641   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.9838   -2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.0955   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -3.4462   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -4.1990   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.5922   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -2.2268   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.6701   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -2.4628    0.1717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3435   -2.9177   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.6598   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7261   -3.0446   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.0291    0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6306   -5.0502    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.8508    1.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8934   -3.1581    3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.7570    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4785   -0.9735    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.3458    0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8295    0.6410    1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    1.8025    2.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0653    2.1395    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    2.9306    1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9132    3.3664    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.5911   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0054    3.4878   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4346    0.7118   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.5082   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.1403   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.4040   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.6893   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.2773    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.5025   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    1.9441   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.5782   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    4.4974   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    5.6184    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    4.1901    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    5.6718   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    4.5948   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.8089   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -3.8865   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -5.2628   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -4.2070   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.3597    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -4.6517   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.7735   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.1798   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -2.7280   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -4.5169    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -5.9479    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.4738    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -2.3590    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.1889    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.6560    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.5807    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.6102    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.9190    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    3.2285    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.7815    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.3175    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.8378   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.0069   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.2122   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.1624   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 16 38  1  0
 38 39  2  0
 39 40  1  0
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 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 43  2  1  0
 44  5  1  0
 45  9  2  0
 38 12  1  0
 45 39  1  0
 26 18  1  0
 36 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
 11 51  1  0
 13 52  1  0
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 15 54  1  0
 18 55  1  1
 20 56  1  6
 21 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  6
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 24 62  1  1
 25 63  1  0
 26 64  1  1
 28 65  1  1
 30 66  1  1
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  6
 33 71  1  0
 34 72  1  6
 35 73  1  0
 36 74  1  6
 37 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.453   4.517   0.459  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.676   3.861  -0.081  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.824   4.614  -0.351  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.957   4.037  -0.846  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.995   2.675  -1.096  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.086   2.117  -1.571  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.107   0.816  -1.801  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.171   0.325  -2.255  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.027  -0.007  -1.567  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.061  -1.364  -1.807  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.149  -1.984  -2.290  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.893  -2.095  -1.525  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.951  -3.446  -1.752  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.833  -4.199  -1.472  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.672  -3.592  -0.971  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.619  -2.227  -0.744  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.430  -1.670  -0.245  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.629  -2.463   0.172  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.343  -2.918  -0.958  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.450  -3.660  -0.552  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.726  -3.045  -1.030  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.517  -4.029   0.882  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.631  -5.050   1.252  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.429  -2.851   1.789  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.893  -3.158   3.045  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.570  -1.757   1.101  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.478  -0.974   0.458  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.585   0.346   0.741  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.829   0.641   1.349  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.701   1.803   2.103  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.065   2.139   2.649  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.124   2.931   1.301  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.913   3.366   1.817  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.938   2.591  -0.149  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.005   3.488  -0.724  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.532   1.222  -0.489  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.435   0.712  -1.469  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.754  -1.508  -1.032  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.748  -0.140  -0.798  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.627   0.404  -0.313  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.608   1.689  -0.084  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.596   2.277   0.374  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.708   2.502  -0.329  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.862   1.944  -0.828  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.875   0.578  -1.067  0.00  0.00           C+0
HETATM   46  H   UNK     0       0.609   4.497  -0.237  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.696   5.618   0.578  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.226   4.190   1.496  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.783   5.672  -0.153  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.876   4.595  -1.069  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.044  -1.809  -2.574  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.856  -3.886  -2.140  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.866  -5.263  -1.646  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.808  -4.207  -0.768  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.184  -3.360   0.685  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.361  -4.652  -1.118  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.333  -3.773  -1.651  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.574  -2.180  -1.719  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.426  -2.728  -0.238  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.544  -4.517   1.012  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.043  -5.948   1.240  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.451  -2.474   1.988  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.091  -2.359   3.620  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.004  -1.189   1.836  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.824   0.656   1.477  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.047   1.581   2.961  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.862   1.610   2.076  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.137   1.919   3.729  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.271   3.228   2.465  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.833   3.781   1.361  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.720   4.317   1.543  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.892   2.838  -0.720  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.417   3.007  -1.358  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.504   1.212  -0.939  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.130   0.162  -1.030  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   43                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   51                                                       
CONECT   12   10   13   38                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   54                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26   55                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22   56                                             
CONECT   21   20   57   58   59                                             
CONECT   22   20   23   24   60                                             
CONECT   23   22   61                                                       
CONECT   24   22   25   26   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   27   18   64                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   36   65                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   66                                             
CONECT   31   30   67   68   69                                             
CONECT   32   30   33   34   70                                             
CONECT   33   32   71                                                       
CONECT   34   32   35   36   72                                             
CONECT   35   34   73                                                       
CONECT   36   34   37   28   74                                             
CONECT   37   36   75                                                       
CONECT   38   16   39   12                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44    2                                                  
CONECT   44   43   45    5                                                  
CONECT   45   44    9   39                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   37                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  162    0
END

RDKit          3D

75 81  0  0  0  0  0  0  0  0999 V2000
    1.4533    4.5167    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    3.8608   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    4.6140   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    4.0373   -0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    2.6747   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0863    2.1169   -1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    0.8157   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.3254   -2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0268   -0.0066   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -1.3641   -1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493   -1.9838   -2.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927   -2.0955   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -3.4462   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8330   -4.1990   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -3.5922   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -2.2268   -0.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -1.6701   -0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3435   -2.9177   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.6598   -0.5517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7261   -3.0446   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.0291    0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6306   -5.0502    1.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4287   -2.8508    1.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8934   -3.1581    3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -1.7570    1.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4785   -0.9735    0.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    0.3458    0.7405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8295    0.6410    1.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    1.8025    2.1031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0653    2.1395    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    2.9306    1.3005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9132    3.3664    1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    2.5911   -0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0054    3.4878   -0.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    1.2224   -0.4893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4346    0.7118   -1.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543   -1.5082   -1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -0.1403   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6273    0.4040   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    1.6893   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    2.2773    0.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    2.5025   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    1.9441   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751    0.5782   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    4.4974   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    5.6184    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    4.1901    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    5.6718   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    4.5948   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.8089   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -3.8865   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -5.2628   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078   -4.2070   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -3.3597    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614   -4.6517   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3331   -3.7735   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -2.1798   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -2.7280   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5437   -4.5169    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -5.9479    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -2.4738    1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -2.3590    3.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -1.1889    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8244    0.6560    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.5807    2.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8622    1.6102    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366    1.9190    3.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    3.2285    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8329    3.7815    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    4.3175    1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917    2.8378   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    3.0069   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.2122   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.1624   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
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  1 47  1  0
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 37 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₀O₁₄

Average Mass

626.5670 Da

Monoisotopic Mass

626.16356 Da

IUPAC Name

3-{[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,3,5,7,9(19),12,14,16(20)-octaene-10,17-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(C)OC2OC2=CC=CC3=C2C2=C4C(C(=O)OC5=C4C(=C(C)C=C5)C(=O)O2)=C3O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H30O14/c1-9-7-8-14-17-15(9)28(38)44-26-16-12(22(34)19(18(17)26)29(39)42-14)5-4-6-13(16)43-31-27(24(36)21(33)11(3)41-31)45-30-25(37)23(35)20(32)10(2)40-30/h4-8,10-11,20-21,23-25,27,30-37H,1-3H3

InChI Key

YEHWMDOPGZMLDO-UHFFFAOYSA-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
Streptomyces	NPAtlas	1500353
Streptomyces chartreusis	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Phenolic glycoside
Coumarin
Disaccharide
Glycosyl compound
Isocoumarin
1-naphthol
O-glycosyl compound
Benzopyran
Naphthalene
2-benzopyran
1-benzopyran
Pyranone
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.34	ALOGPS
logP	1.83	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.61 m³·mol⁻¹	ChemAxon
Polarizability	61.5 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	No	ChemAxon

External Links

NPAtlas ID

NPA006158

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16205514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14751972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aoyama Y, Katayama T, Yamamoto M, Tanaka H, Kon K: A new antitumor antibiotic product, demethylchartreusin. Isolation and biological activities. J Antibiot (Tokyo). 1992 Jun;45(6):875-8. doi: 10.7164/antibiotics.45.875. [PubMed:1500353 ]

Showing NP-Card for 3''-Demethylchartreusin (NP0005175)

MOL for NP0005175 (3''-Demethylchartreusin)

3D MOL for NP0005175 (3''-Demethylchartreusin)

3D SDF for NP0005175 (3''-Demethylchartreusin)

3D-SDF for NP0005175 (3''-Demethylchartreusin)

PDB for NP0005175 (3''-Demethylchartreusin)

3D PDB for NP0005175 (3''-Demethylchartreusin)

SMILES for NP0005175 (3''-Demethylchartreusin)

INCHI for NP0005175 (3''-Demethylchartreusin)

Structure for NP0005175 (3''-Demethylchartreusin)

3D Structure for NP0005175 (3''-Demethylchartreusin)