NP-MRD: Showing NP-Card for Roseopurpurin I (NP0015643)

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Record Information

Version

2.0

Created at

2021-01-06 00:50:34 UTC

Updated at

2021-07-15 17:20:32 UTC

NP-MRD ID

NP0015643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roseopurpurin I

Provided By

NPAtlas

Description

Roseopurpurin I is found in Penicillium and Penicillium roseopurpureum. Based on a literature review very few articles have been published on (4S,8R)-11,13-dihydroxy-8-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-4-methyl-2,4,5,6,7,8,9,10-octahydro-1H-3-benzoxacyclododecine-2,10-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

 84 87  0  0  0  0            999 V2000
    1.1681   -0.5926    4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.2180    3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.8270    2.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5403   -0.4934    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -2.3500    2.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -2.9622    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.7214    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.3773    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -2.2608    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -3.4086   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.4564    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9898   -2.0801    0.9662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901   -3.3211    0.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1080   -3.3276   -0.9579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9220   -1.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2931   -3.8584   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -1.6561   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.3995   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    0.3681   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.2768   -2.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1444    1.5988   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    2.7084   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    4.0010   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    5.0781   -2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    4.1850   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.1020   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.4035    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.7665   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.7559   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9628    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4906   -0.6469 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -1.3898    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.4544   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.3283    1.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2395    0.3339    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.4786    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.2234   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    3.3794   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    4.2197   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.8021   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.0598   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    3.4918   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.9085   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.1247    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0034    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.2640    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.6512    4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -0.9735    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.8421    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.5976    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.7332    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.3849    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -3.4031   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -3.3544   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -4.4213    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.7021    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2944    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.2230    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.1569    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -3.6826    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -4.4257   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.8269   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -3.2316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -3.4864   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -4.8912   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -3.7026   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.3612   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.4368   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5813   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    5.4889   -3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    5.2054   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    4.3257    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.2556   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.9461   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.4129    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.9011   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.9382   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    4.8238   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    3.5979   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    4.7155   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    2.9541   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.2689    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.8670    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.7625   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 34  3  1  0  0  0  0
 43 36  1  0  0  0  0
 31 11  1  0  0  0  0
 28 21  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  1  0  0  0
  6 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  1  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  1  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 22 69  1  0  0  0  0
 24 70  1  0  0  0  0
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 27 72  1  0  0  0  0
 31 73  1  0  0  0  0
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 34 75  1  1  0  0  0
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 42 81  1  0  0  0  0
 44 82  1  0  0  0  0
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    1.1681   -0.5926    4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.2180    3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.8270    2.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5403   -0.4934    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -2.3500    2.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -2.9622    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.7214    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.3773    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -2.2608    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -3.4086   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.4564    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9898   -2.0801    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -3.3211    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -3.3276   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9220   -1.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2931   -3.8584   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -1.6561   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.3995   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    0.3681   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.2768   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.5988   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    2.7084   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    4.0010   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    5.0781   -2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    4.1850   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.1020   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.4035    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.7665   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.7559   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9628    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4906   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.3898    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.4544   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.3283    1.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2395    0.3339    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.4786    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.2234   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    3.3794   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    4.2197   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.8021   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.0598   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    3.4918   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.9085   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.1247    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0034    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.2640    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.6512    4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -0.9735    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.8421    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.5976    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.7332    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.3849    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -3.4031   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -3.3544   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -4.4213    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.7021    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2944    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.2230    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.1569    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -3.6826    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -4.4257   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.8269   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -3.2316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -3.4864   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -4.8912   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -3.7026   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.3612   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.4368   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5813   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    5.4889   -3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    5.2054   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    4.3257    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.2556   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.9461   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.4129    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.9011   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.9382   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    4.8238   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    3.5979   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    4.7155   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    2.9541   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.2689    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.8670    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.7625   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 34  3  1  0
 43 36  1  0
 31 11  1  0
 28 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 31 73  1  0
 31 74  1  0
 34 75  1  1
 37 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 42 81  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
M  END


  Mrv1652307042107113D          

 84 87  0  0  0  0            999 V2000
    1.1681   -0.5926    4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.2180    3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.8270    2.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5403   -0.4934    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -2.3500    2.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -2.9622    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.7214    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.3773    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -2.2608    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -3.4086   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.4564    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9898   -2.0801    0.9662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4901   -3.3211    0.3901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1080   -3.3276   -0.9579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9220   -1.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2931   -3.8584   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -1.6561   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.3995   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    0.3681   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.2768   -2.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1444    1.5988   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    2.7084   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    4.0010   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    5.0781   -2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    4.1850   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.1020   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.4035    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.7665   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.7559   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9628    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4906   -0.6469 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6623   -1.3898    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.4544   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.3283    1.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2395    0.3339    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.4786    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.2234   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    3.3794   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    4.2197   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.8021   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.0598   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    3.4918   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.9085   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.1247    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0034    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.2640    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.6512    4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -0.9735    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.8421    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.5976    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.7332    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.3849    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -3.4031   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -3.3544   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -4.4213    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.7021    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2944    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.2230    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.1569    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -3.6826    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -4.4257   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.8269   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -3.2316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -3.4864   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -4.8912   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -3.7026   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.3612   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.4368   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5813   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    5.4889   -3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    5.2054   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    4.3257    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.2556   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.9461   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.4129    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.9011   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.9382   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    4.8238   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    3.5979   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    4.7155   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    2.9541   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.2689    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.8670    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.7625   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 34  3  1  0  0  0  0
 43 36  1  0  0  0  0
 31 11  1  0  0  0  0
 28 21  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  1  0  0  0
  6 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 56  1  1  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 14 62  1  0  0  0  0
 15 63  1  1  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 22 69  1  0  0  0  0
 24 70  1  0  0  0  0
 25 71  1  0  0  0  0
 27 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 34 75  1  1  0  0  0
 37 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 42 81  1  0  0  0  0
 44 82  1  0  0  0  0
 44 83  1  0  0  0  0
 44 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C2=O)[C@@]1(C(=O)[C@@]([H])(O[H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC2=C([H])C(=C([H])C(O[H])=C2C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O11/c1-16-10-22(35)18(3)25(11-16)44-31-30(41)32(4,28(39)29(40)33(31,5)42-6)20-9-7-8-17(2)43-26(38)13-19-12-21(34)15-24(37)27(19)23(36)14-20/h10-12,15,17,20,29,31,34-35,37,40H,7-9,13-14H2,1-6H3/t17-,20+,29+,31-,32+,33-/m0/s1

> <INCHI_KEY>
DKMFDYJRMAEKLL-QITWZCEJSA-N

> <FORMULA>
C33H40O11

> <MOLECULAR_WEIGHT>
612.672

> <EXACT_MASS>
612.257062108

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
63.61614124094098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,8R)-11,13-dihydroxy-8-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-4-methyl-2,4,5,6,7,8,9,10-octahydro-1H-3-benzoxacyclododecine-2,10-dione

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
5.664668087333334

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.497175589006353

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776725623711011

> <JCHEM_PKA_STRONGEST_BASIC>
-4.045267272761321

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
158.9274

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8R)-11,13-dihydroxy-8-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-4-methyl-4,5,6,7,8,9-hexahydro-1H-3-benzoxacyclododecine-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    1.1681   -0.5926    4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.2180    3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.8270    2.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5403   -0.4934    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -2.3500    2.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -2.9622    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.7214    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.3773    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -2.2608    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -3.4086   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.4564    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9898   -2.0801    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4400    4.1850   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9278    3.4035    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5021    0.7559   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9628    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4906   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.3898    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.4544   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.3283    1.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2395    0.3339    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.4786    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.2234   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    3.3794   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    4.2197   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.8021   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.0598   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    3.4918   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.9085   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.1247    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0034    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.2640    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.6512    4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -0.9735    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.8421    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.5976    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.7332    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.3849    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -3.4031   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -3.3544   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -4.4213    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.7021    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2944    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.2230    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.1569    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -3.6826    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -4.4257   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.8269   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -3.2316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -3.4864   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -4.8912   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -3.7026   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.3612   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.4368   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5813   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    5.4889   -3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    5.2054   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    4.3257    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.2556   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.9461   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.4129    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.9011   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.9382   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    4.8238   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    3.5979   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    4.7155   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    2.9541   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.2689    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.8670    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.7625   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 34  3  1  0
 43 36  1  0
 31 11  1  0
 28 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
 10 53  1  0
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 11 56  1  1
 12 57  1  0
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 15 63  1  1
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 31 73  1  0
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 34 75  1  1
 37 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 42 81  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.168  -0.593   4.655  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.234  -0.218   3.345  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.201  -0.827   2.573  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.540  -0.493   3.202  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.055  -2.350   2.560  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.069  -2.962   1.873  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.768  -2.721   1.933  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.007  -3.377   2.586  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.518  -2.261   0.539  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.536  -3.409  -0.436  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.733  -1.456   0.533  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.990  -2.080   0.966  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.490  -3.321   0.390  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.108  -3.328  -0.958  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.551  -2.922  -1.015  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.293  -3.858  -1.995  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.844  -1.656  -1.429  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.459  -0.400  -1.274  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.671   0.368  -0.289  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.666   0.277  -2.364  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.144   1.599  -1.927  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.711   2.708  -2.558  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.376   4.001  -2.240  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.970   5.078  -2.901  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.440   4.185  -1.254  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.878   3.102  -0.629  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.928   3.404   0.376  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.201   1.767  -0.937  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.502   0.756  -0.197  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.427   0.963   1.068  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.848  -0.491  -0.647  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.662  -1.390   0.190  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.305  -1.454  -0.839  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.089  -0.328   1.165  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.240   0.334   0.719  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.410   1.479   0.020  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.346   2.223  -0.418  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.576   3.379  -1.127  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.461   4.220  -1.626  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.859   3.802  -1.403  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.936   3.060  -0.967  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.220   3.492  -1.249  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.690   1.909  -0.261  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.892   1.125   0.196  0.00  0.00           C+0
HETATM   45  H   UNK     0       0.310   0.003   5.099  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.041  -0.264   5.258  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.903  -1.651   4.840  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.600  -0.974   4.200  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.387  -0.842   2.554  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.598   0.598   3.382  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.129  -2.733   3.619  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.687  -2.385   1.395  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.503  -3.403  -1.008  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.246  -3.354  -1.185  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.569  -4.421   0.066  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.523  -0.702   1.374  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.798  -1.294   0.879  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.995  -2.223   2.102  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.737  -4.157   0.530  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.324  -3.683   1.081  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.088  -4.426  -1.271  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.581  -2.827  -1.762  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.998  -3.232  -0.018  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.035  -3.486  -3.008  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.965  -4.891  -1.867  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.384  -3.703  -1.864  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.966  -0.361  -2.880  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.482   0.437  -3.140  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.446   2.581  -3.335  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.608   5.489  -3.730  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.172   5.205  -0.999  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.677   4.326   0.619  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.246  -0.256  -0.891  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.208  -0.946  -1.546  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.265   0.413   1.124  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.301   1.901  -0.211  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.106   4.938  -0.862  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.821   4.824  -2.479  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.625   3.598  -2.029  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.018   4.715  -1.966  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.017   2.954  -0.934  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.558   0.269   0.798  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.514   1.867   0.763  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.494   0.763  -0.653  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5   34                                             
CONECT    4    3   48   49   50                                             
CONECT    5    3    6    7   51                                             
CONECT    6    5   52                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   32                                             
CONECT   10    9   53   54   55                                             
CONECT   11    9   12   31   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15   61   62                                             
CONECT   15   14   16   17   63                                             
CONECT   16   15   64   65   66                                             
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   67   68                                             
CONECT   21   20   22   28                                                  
CONECT   22   21   23   69                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   70                                                       
CONECT   25   23   26   71                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   72                                                       
CONECT   28   26   29   21                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   11   73   74                                             
CONECT   32    9   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35    3   75                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   76                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   77   78   79                                             
CONECT   40   38   41   80                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   81                                                       
CONECT   43   41   44   36                                                  
CONECT   44   43   82   83   84                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   27                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   34                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   42                                                            
CONECT   82   44                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
    1.1681   -0.5926    4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.2180    3.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.8270    2.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5403   -0.4934    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -2.3500    2.5600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0693   -2.9622    1.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -2.7214    1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065   -3.3773    2.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -2.2608    0.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5363   -3.4086   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -1.4564    0.5325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9898   -2.0801    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4901   -3.3211    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -3.3276   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -2.9220   -1.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2931   -3.8584   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8439   -1.6561   -1.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4592   -0.3995   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    0.3681   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656    0.2768   -2.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.5988   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7105    2.7084   -2.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    4.0010   -2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    5.0781   -2.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    4.1850   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779    3.1020   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278    3.4035    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.7665   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    0.7559   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9628    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481   -0.4906   -0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.3898    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.4544   -0.8394 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.3283    1.1655 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2395    0.3339    0.7191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104    1.4786    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    2.2234   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5759    3.3794   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    4.2197   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    3.8021   -1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358    3.0598   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202    3.4918   -1.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    1.9085   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.1247    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0034    5.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -0.2640    5.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.6512    4.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -0.9735    4.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3867   -0.8421    2.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.5976    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -2.7332    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -2.3849    1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -3.4031   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -3.3544   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -4.4213    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226   -0.7021    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.2944    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.2230    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -4.1569    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -3.6826    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -4.4257   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.8269   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -3.2316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0350   -3.4864   -3.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9646   -4.8912   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3840   -3.7026   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -0.3612   -2.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    0.4368   -3.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5813   -3.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080    5.4889   -3.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717    5.2054   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769    4.3257    0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.2556   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.9461   -1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    0.4129    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    1.9011   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    4.9382   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    4.8238   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    3.5979   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    4.7155   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    2.9541   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.2689    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5137    1.8670    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935    0.7625   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
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 41 42  1  0
 41 43  2  0
 43 44  1  0
 34  3  1  0
 43 36  1  0
 31 11  1  0
 28 21  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  1
  6 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  1
 12 57  1  0
 12 58  1  0
 13 59  1  0
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 14 61  1  0
 14 62  1  0
 15 63  1  1
 16 64  1  0
 16 65  1  0
 16 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 24 70  1  0
 25 71  1  0
 27 72  1  0
 31 73  1  0
 31 74  1  0
 34 75  1  1
 37 76  1  0
 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 42 81  1  0
 44 82  1  0
 44 83  1  0
 44 84  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₁

Average Mass

612.6720 Da

Monoisotopic Mass

612.25706 Da

IUPAC Name

(4S,8R)-11,13-dihydroxy-8-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-4-methyl-2,4,5,6,7,8,9,10-octahydro-1H-3-benzoxacyclododecine-2,10-dione

Traditional Name

(4S,8R)-11,13-dihydroxy-8-[(1R,3S,4S,5R)-3-hydroxy-5-(3-hydroxy-2,5-dimethylphenoxy)-4-methoxy-1,4-dimethyl-2,6-dioxocyclohexyl]-4-methyl-4,5,6,7,8,9-hexahydro-1H-3-benzoxacyclododecine-2,10-dione

CAS Registry Number

Not Available

SMILES

CO[C@@]1(C)[C@H](O)C(=O)[C@@](C)([C@@H]2CCC[C@H](C)OC(=O)CC3=CC(O)=CC(O)=C3C(=O)C2)C(=O)[C@@H]1OC1=CC(C)=CC(O)=C1C

InChI Identifier

InChI=1S/C33H40O11/c1-16-10-22(35)18(3)25(11-16)44-31-30(41)32(4,28(39)29(40)33(31,5)42-6)20-9-7-8-17(2)43-26(38)13-19-12-21(34)15-24(37)27(19)23(36)14-20/h10-12,15,17,20,29,31,34-35,37,40H,7-9,13-14H2,1-6H3/t17-,20+,29+,31-,32+,33-/m0/s1

InChI Key

DKMFDYJRMAEKLL-QITWZCEJSA-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
Penicillium	NPAtlas	27537356
Penicillium roseopurpureum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	5.66	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	158.93 m³·mol⁻¹	ChemAxon
Polarizability	63.62 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	No	ChemAxon

External Links

NPAtlas ID

NPA001263

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Roseopurpurin I (NP0015643)

MOL for NP0015643 (Roseopurpurin I)

3D MOL for NP0015643 (Roseopurpurin I)

3D SDF for NP0015643 (Roseopurpurin I)

3D-SDF for NP0015643 (Roseopurpurin I)

PDB for NP0015643 (Roseopurpurin I)

3D PDB for NP0015643 (Roseopurpurin I)

SMILES for NP0015643 (Roseopurpurin I)

INCHI for NP0015643 (Roseopurpurin I)

Structure for NP0015643 (Roseopurpurin I)

3D Structure for NP0015643 (Roseopurpurin I)