NP-MRD: Showing NP-Card for Chloropupukeananin (NP0007636)

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Record Information

Version

2.0

Created at

2020-12-09 04:27:38 UTC

Updated at

2021-07-15 16:58:08 UTC

NP-MRD ID

NP0007636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chloropupukeananin

Provided By

NPAtlas

Description

Chloropupukeananin belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Chloropupukeananin is found in Pestalotiopsis fici. Chloropupukeananin was first documented in 2008 (PMID: 18314997). Based on a literature review a small amount of articles have been published on Chloropupukeananin (PMID: 31958210) (PMID: 29883129) (PMID: 29384350) (PMID: 28128567).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

 80 85  0  0  0  0            999 V2000
    5.8061    4.0517    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    3.0938    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.9689    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.8089    3.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.0691    0.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1372    0.4909    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.4211   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.1394   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3810   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.5949   -0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104   -1.7203   -2.0557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.0236    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0182   -2.3458    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -0.1183    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.3229    2.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9412   -2.9158    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.1803   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -5.4270   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -6.2561   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.0295    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    3.8934    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.2316    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 14  5  1  0  0  0  0
 29 17  1  0  0  0  0
 40 33  1  0  0  0  0
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 43 10  1  0  0  0  0
 23 21  1  0  0  0  0
  1 46  1  0  0  0  0
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  1 48  1  0  0  0  0
  6 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -3.9252    6.7544   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    6.0694   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    5.8030   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7219   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.6281   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.8595   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.4269   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.3750   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.0560   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    2.3603    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.4367   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 16 42  2  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 14  5  1  0
 29 17  1  0
 40 33  1  0
 45  5  1  0
 43 10  1  0
 23 21  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 13 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 21 57  1  1
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  1
 35 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
M  END


  Mrv1652307012119523D          

 80 85  0  0  0  0            999 V2000
    5.8061    4.0517    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    3.0938    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.9689    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.8089    3.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.0691    0.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1372    0.4909    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.4211   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.1394   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3810   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.5949   -0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104   -1.7203   -2.0557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.0236    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0182   -2.3458    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -0.1183    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.3229    2.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.7133    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.4008    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.4278    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -3.0630    2.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3321   -4.2522    3.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -3.4769    1.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1984   -3.5681    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.4251    0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2631   -2.3478   -0.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5597   -3.6349   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -4.3867   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -3.8987    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -5.6625   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.1524    0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6234   -0.0487    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.0721    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.0413    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.2470   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    3.3036    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    3.1394    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    4.4433   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    4.6188   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    5.8625   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    3.6008   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.4372   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.5056   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.3056   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.7258   -0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3826    1.1689   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.7579    0.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8901    3.8625    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    5.0332    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    4.1480    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    0.7898    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.2761   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -1.0542   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    0.2855   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.7967   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -2.7238    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -2.4712    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -4.0794    4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -4.1271    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.1770    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.5587   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.9757   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -3.7772    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -4.6491    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -2.9158    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.1803   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -5.4270   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -6.2561   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.0295    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    3.8934    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.2316    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    6.7544   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    6.0694   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    5.8030   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7219   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.6281   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.8595   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.4269   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.3750   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.0560   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    2.3603    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.4367   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 16 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14  5  1  0  0  0  0
 29 17  1  0  0  0  0
 40 33  1  0  0  0  0
 45  5  1  0  0  0  0
 43 10  1  0  0  0  0
 23 21  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
  6 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 13 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  1  0  0  0
 20 56  1  0  0  0  0
 21 57  1  1  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  1  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 41 74  1  0  0  0  0
 42 75  1  0  0  0  0
 44 76  1  0  0  0  0
 44 77  1  0  0  0  0
 44 78  1  0  0  0  0
 45 79  1  0  0  0  0
 45 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1C(=O)O[C@]1([H])C(=C([H])[C@]([H])(O[H])[C@]2([H])O[C@]12C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])[C@@]3(C([H])=C(OC([H])([H])[H])[C@@]2(Cl)[C@@]1(O[H])C3=O)C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO11/c1-15(2)7-8-31-24(44-26(38)23-19(35)9-16(3)10-20(23)36)17(11-21(37)25(31)45-31)18-12-29(4)14-30(28(40)43-6)13-22(42-5)33(29,34)32(18,41)27(30)39/h7,9-13,21,24-25,35-37,41H,8,14H2,1-6H3/t21-,24+,25-,29-,30+,31+,32-,33-/m0/s1

> <INCHI_KEY>
MEGLUXFWKWGEGT-BYNRCSGHSA-N

> <FORMULA>
C33H35ClO11

> <MOLECULAR_WEIGHT>
643.08

> <EXACT_MASS>
642.1867896

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.67587723751226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyloxy)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.0^{3,7}]deca-4,8-diene-1-carboxylate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.6248332020000005

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.792238352470033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.642754592553372

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3740657568107553

> <JCHEM_POLAR_SURFACE_AREA>
172.35

> <JCHEM_REFRACTIVITY>
163.55150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyloxy)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.0^{3,7}]deca-4,8-diene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
    5.8061    4.0517    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    3.0938    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.9689    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.8089    3.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.0691    0.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1372    0.4909    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.4211   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.1394   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3810   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.5949   -0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104   -1.7203   -2.0557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.0236    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0182   -2.3458    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -0.1183    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.3229    2.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.7133    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.4008    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.4278    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -3.0630    2.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3321   -4.2522    3.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -3.4769    1.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1984   -3.5681    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.4251    0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2631   -2.3478   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -3.6349   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -4.3867   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -3.8987    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -5.6625   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.1524    0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6234   -0.0487    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.0721    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.0413    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.2470   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    3.3036    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    3.1394    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    4.4433   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    4.6188   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    5.8625   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    3.6008   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.4372   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.5056   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.3056   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.7258   -0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3826    1.1689   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.7579    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    3.8625    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    5.0332    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    4.1480    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    0.7898    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.2761   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -1.0542   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    0.2855   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.7967   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -2.7238    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -2.4712    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -4.0794    4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -4.1271    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.1770    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.5587   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.9757   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -3.7772    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -4.6491    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -2.9158    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.1803   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -5.4270   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -6.2561   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.0295    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    3.8934    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.2316    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    6.7544   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    6.0694   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    5.8030   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7219   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.6281   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.8595   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.4269   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.3750   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.0560   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    2.3603    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.4367   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 16 42  2  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 14  5  1  0
 29 17  1  0
 40 33  1  0
 45  5  1  0
 43 10  1  0
 23 21  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 13 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 21 57  1  1
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  1
 35 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.806   4.052   2.462  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.264   3.094   1.606  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.559   1.969   2.006  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.402   1.809   3.250  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.061   1.069   0.971  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.137   0.491   0.114  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.706  -0.421  -0.771  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.559  -1.139  -1.579  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.380  -0.381  -2.477  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.215  -0.595  -0.808  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       2.710  -1.720  -2.056  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       2.704  -1.024   0.583  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.018  -2.346   0.709  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.336  -0.118   1.556  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.271  -0.323   2.740  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.253  -0.713   0.452  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.146  -1.401   1.092  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.406  -2.428   1.949  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.796  -3.063   2.552  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.332  -4.252   3.162  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.760  -3.477   1.491  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.198  -3.568   0.221  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.934  -2.425   0.420  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.263  -2.348  -0.261  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.560  -3.635  -0.932  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.603  -4.387  -0.655  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.535  -3.899   0.403  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.850  -5.662  -1.355  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.288  -1.152   0.933  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.623  -0.049   0.156  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.259   1.072   0.614  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.509   1.041   1.870  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.664   2.247  -0.127  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.302   3.304   0.546  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.486   3.139   1.921  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.727   4.443  -0.098  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.553   4.619  -1.449  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.023   5.862  -2.108  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.933   3.601  -2.132  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.501   2.437  -1.475  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.913   1.506  -2.274  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.135   0.306  -0.374  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.497   0.726  -0.900  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.383   1.169  -2.338  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.091   1.758   0.001  0.00  0.00           C+0
HETATM   46  H   UNK     0       6.890   3.862   2.643  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.781   5.033   1.906  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.243   4.148   3.423  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.153   0.790   0.213  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.988   0.276  -1.844  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.934  -1.054  -3.131  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.738   0.286  -3.101  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.870  -2.797  -0.158  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.398  -2.724   2.157  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.234  -2.471   3.372  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.021  -4.079   4.074  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.597  -4.127   1.773  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.080  -2.177   0.495  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.261  -1.559  -1.032  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.873  -3.976  -1.699  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.997  -3.777   1.375  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.330  -4.649   0.548  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.941  -2.916   0.101  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.893  -6.180  -1.549  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.352  -5.427  -2.322  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.565  -6.256  -0.766  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.672  -1.030   2.002  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.943   3.893   2.412  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.213   5.232   0.464  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.925   6.754  -1.462  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.422   6.069  -3.017  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.085   5.803  -2.422  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.786   3.722  -3.209  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.602   0.628  -1.973  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.266   0.860  -0.704  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.309   1.427  -2.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.713   0.375  -3.048  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.006   2.056  -2.533  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.368   2.360   0.554  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.708   2.437  -0.637  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   14   45                                             
CONECT    6    5    7   49                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   50   51   52                                             
CONECT   10    7   11   12   43                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   16                                             
CONECT   13   12   53                                                       
CONECT   14   12   15    5                                                  
CONECT   15   14                                                            
CONECT   16   12   17   42                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   54                                                  
CONECT   19   18   20   21   55                                             
CONECT   20   19   56                                                       
CONECT   21   19   22   23   57                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   29   21                                             
CONECT   24   23   25   58   59                                             
CONECT   25   24   26   60                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   61   62   63                                             
CONECT   28   26   64   65   66                                             
CONECT   29   23   30   17   67                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   68                                                       
CONECT   36   34   37   69                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   70   71   72                                             
CONECT   39   37   40   73                                                  
CONECT   40   39   41   33                                                  
CONECT   41   40   74                                                       
CONECT   42   16   43   75                                                  
CONECT   43   42   44   45   10                                             
CONECT   44   43   76   77   78                                             
CONECT   45   43    5   79   80                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   13                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   24                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   44                                                            
CONECT   77   44                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   45                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
    5.8061    4.0517    2.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    3.0938    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    1.9689    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    1.8089    3.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    1.0691    0.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1372    0.4909    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.4211   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -1.1394   -1.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.3810   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.5949   -0.8076 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104   -1.7203   -2.0557 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.0236    0.5827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0182   -2.3458    0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -0.1183    1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.3229    2.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528   -0.7133    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460   -1.4008    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.4278    1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -3.0630    2.5516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3321   -4.2522    3.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -3.4769    1.4908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1984   -3.5681    0.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -2.4251    0.4201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2631   -2.3478   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597   -3.6349   -0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -4.3867   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5346   -3.8987    0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503   -5.6625   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -1.1524    0.9329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6234   -0.0487    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    1.0721    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085    1.0413    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645    2.2470   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    3.3036    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    3.1394    1.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267    4.4433   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5525    4.6188   -1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230    5.8625   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333    3.6008   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    2.4372   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    1.5056   -2.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.3056   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    0.7258   -0.9002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3826    1.1689   -2.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0906    1.7579    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    3.8625    2.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7809    5.0332    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428    4.1480    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    0.7898    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878    0.2761   -1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -1.0542   -3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7384    0.2855   -3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -2.7967   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -2.7238    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -2.4712    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -4.0794    4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -4.1271    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -2.1770    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.5587   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734   -3.9757   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -3.7772    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297   -4.6491    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9412   -2.9158    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.1803   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517   -5.4270   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5654   -6.2561   -0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6723   -1.0295    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    3.8934    2.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    5.2316    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    6.7544   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    6.0694   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846    5.8030   -2.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    3.7219   -3.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.6281   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    0.8595   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    1.4269   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    0.3750   -3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.0560   -2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    2.3603    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.4367   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 16 42  2  0
 42 43  1  0
 43 44  1  6
 43 45  1  0
 14  5  1  0
 29 17  1  0
 40 33  1  0
 45  5  1  0
 43 10  1  0
 23 21  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 13 53  1  0
 18 54  1  0
 19 55  1  1
 20 56  1  0
 21 57  1  1
 24 58  1  0
 24 59  1  0
 25 60  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
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 28 66  1  0
 29 67  1  1
 35 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 44 77  1  0
 44 78  1  0
 45 79  1  0
 45 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyloxy)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.0,]deca-4,8-diene-1-carboxylic acid	Generator

Chemical Formula

C₃₃H₃₅ClO₁₁

Average Mass

643.0800 Da

Monoisotopic Mass

642.18679 Da

IUPAC Name

methyl (1S,3S,6R,7S)-7-chloro-4-[(1R,2R,5S,6S)-2-(2,6-dihydroxy-4-methylbenzoyloxy)-5-hydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-3-hydroxy-8-methoxy-6-methyl-2-oxotricyclo[4.3.1.0^{3,7}]deca-4,8-diene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12C[C@]3(C)C=C(C4=C[C@H](O)[C@@H]5O[C@]5(CC=C(C)C)[C@@H]4OC(=O)C4=C(O)C=C(C)C=C4O)[C@](O)(C1=O)[C@]3(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C33H35ClO11/c1-15(2)7-8-31-24(44-26(38)23-19(35)9-16(3)10-20(23)36)17(11-21(37)25(31)45-31)18-12-29(4)14-30(28(40)43-6)13-22(42-5)33(29,34)32(18,41)27(30)39/h7,9-13,21,24-25,35-37,41H,8,14H2,1-6H3/t21-,24+,25-,29-,30+,31+,32-,33-/m0/s1

InChI Key

MEGLUXFWKWGEGT-BYNRCSGHSA-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
Pestalotiopsis fici	NPAtlas	18314997

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

o-Hydroxybenzoic acid esters

Alternative Parents

Substituents

O-hydroxybenzoic acid ester
Salicylic acid or derivatives
Benzoyl
M-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Toluene
Dicarboxylic acid or derivatives
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Methyl ester
Secondary alcohol
Carboxylic acid ester
Chlorohydrin
Ketone
Halohydrin
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Alkyl halide
Organic oxide
Alcohol
Hydrocarbon derivative
Organohalogen compound
Organochloride
Carbonyl group
Organic oxygen compound
Alkyl chloride
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	3.19	ALOGPS
logP	4.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	172.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	163.55 m³·mol⁻¹	ChemAxon
Polarizability	63.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019652

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24859514

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu L, Liu S, Jiang L, Chen X, Guo L, Che Y: Chloropupukeananin, the first chlorinated pupukeanane derivative, and its precursors from Pestalotiopsis fici. Org Lett. 2008 Apr 3;10(7):1397-400. doi: 10.1021/ol800136t. Epub 2008 Mar 4. [PubMed:18314997 ]
Guo L, Zhang C, Gao Q, Hou B, Liu L, Yang H, Jiang X: Chloropupukeananin and Pestalofone C Regulate Autophagy through AMPK and Glycolytic Pathway. Chem Biodivers. 2020 Mar;17(3):e1900583. doi: 10.1002/cbdv.201900583. Epub 2020 Feb 7. [PubMed:31958210 ]
Suzuki T, Watanabe S, Uyanik M, Ishihara K, Kobayashi S, Tanino K: Asymmetric Total Synthesis of (-)-Maldoxin, a Common Biosynthetic Ancestor of the Chloropupukeananin Family. Org Lett. 2018 Jul 6;20(13):3919-3922. doi: 10.1021/acs.orglett.8b01502. Epub 2018 Jun 8. [PubMed:29883129 ]
Pan Y, Liu L, Guan F, Li E, Jin J, Li J, Che Y, Liu G: Characterization of a Prenyltransferase for Iso-A82775C Biosynthesis and Generation of New Congeners of Chloropestolides. ACS Chem Biol. 2018 Mar 16;13(3):703-711. doi: 10.1021/acschembio.7b01059. Epub 2018 Jan 31. [PubMed:29384350 ]
Suzuki T, Watanabe S, Kobayashi S, Tanino K: Enantioselective Total Synthesis of (+)-Iso-A82775C, a Proposed Biosynthetic Precursor of Chloropupukeananin. Org Lett. 2017 Feb 17;19(4):922-925. doi: 10.1021/acs.orglett.7b00085. Epub 2017 Jan 27. [PubMed:28128567 ]

Showing NP-Card for Chloropupukeananin (NP0007636)

MOL for NP0007636 (Chloropupukeananin)

3D MOL for NP0007636 (Chloropupukeananin)

3D SDF for NP0007636 (Chloropupukeananin)

3D-SDF for NP0007636 (Chloropupukeananin)

PDB for NP0007636 (Chloropupukeananin)

3D PDB for NP0007636 (Chloropupukeananin)

SMILES for NP0007636 (Chloropupukeananin)

INCHI for NP0007636 (Chloropupukeananin)

Structure for NP0007636 (Chloropupukeananin)

3D Structure for NP0007636 (Chloropupukeananin)