NP-MRD: Showing NP-Card for Sterhirsutin K (NP0014268)

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Record Information

Version

2.0

Created at

2021-01-05 23:29:18 UTC

Updated at

2021-07-15 17:16:49 UTC

NP-MRD ID

NP0014268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sterhirsutin K

Provided By

NPAtlas

Description

Sterhirsutin K is found in Stereum hirsutum. Based on a literature review very few articles have been published on 9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-8-methoxy-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undecane-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242119543D          

 73 76  0  0  0  0            999 V2000
   -2.8236   -0.3754    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -0.6632    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7322    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.8675    2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.2575    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1374   -0.5320    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.9070   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -1.9952   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.1628   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.0029    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.5512    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.6872    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.2152    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    1.9412    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.0412   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.4382   -1.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1349   -1.0634   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -0.6731    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.4452   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -1.3864    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.6415   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.8248   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4874    1.2887   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -1.4421   -1.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4483   -1.2948   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4301   -0.7728   -1.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3256    0.1352   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3272   -0.6871    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    1.0959   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    1.1254   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    2.0006   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.8050    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.2496    0.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9589    0.1135    0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6153    1.5604    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.9766    3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    0.4601    3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.1645   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.8647    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    2.5514    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.7476    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.6069    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.7922    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0450   -1.1346   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -1.8954    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    1.3949   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    0.4079   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    0.5167   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -0.5904    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142   -1.8792    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -2.0966    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -2.2878   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.8862   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.7282   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.0756   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.4897   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.2917   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -2.2889   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -0.2591   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -1.6303   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423   -0.7720    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -0.2347    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -1.7303   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796    2.3788   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.9699    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.7845   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.8382    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.2875    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.8893    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.6752    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 18  2  3  0  0  0
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  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
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 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36  2  1  0  0  0  0
 21  9  1  0  0  0  0
 36 23  1  0  0  0  0
 35 27  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  6  0  0  0
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 11 43  1  0  0  0  0
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 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
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 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
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 28 63  1  0  0  0  0
 30 64  1  0  0  0  0
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 33 67  1  0  0  0  0
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 34 69  1  0  0  0  0
 35 70  1  1  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -2.8236   -0.3754    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -0.6632    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7322    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.8675    2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.2575    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3354   -1.9952   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7798    1.6872    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9502    0.0412   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

  Mrv1652306242119543D          

 73 76  0  0  0  0            999 V2000
   -2.8236   -0.3754    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -0.6632    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7322    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.8675    2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.2575    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1374   -0.5320    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.9070   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -1.9952   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.1628   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.0029    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.5512    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.6872    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.2152    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    1.9412    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.0412   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.4382   -1.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1349   -1.0634   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -0.6731    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.4452   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -1.3864    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.6415   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.8248   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.4554   -0.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6797    0.5270   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2887   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -1.4421   -1.1192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4483   -1.2948   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4301   -0.7728   -1.5556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3256    0.1352   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3272   -0.6871    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    1.0959   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    1.1254   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    2.0006   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.8050    0.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3682   -0.2496    0.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9589    0.1135    0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6153    1.5604    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.9766    3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8240   -2.1645   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.8647    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    2.5514    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.7476    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.6069    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.7922    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    0.4289   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.1346   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -1.8954    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    1.3949   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    0.4079   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    0.5167   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -0.5904    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142   -1.8792    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -2.0966    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -2.2878   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.8862   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.7282   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.0756   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.4897   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.2917   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -2.2889   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -0.2591   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -1.6303   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423   -0.7720    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -0.2347    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -1.7303   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796    2.3788   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.9699    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.7845   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.8382    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.2875    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.8893    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.6752    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36  2  1  0  0  0  0
 21  9  1  0  0  0  0
 36 23  1  0  0  0  0
 35 27  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  5 40  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 46  1  0  0  0  0
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 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  1  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  1  0  0  0
 37 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])[C@]3(OC([H])([H])[H])[C@@]([H])(OC(=O)C4=C(C([H])=C(O[H])C(=C4O[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O8/c1-14(2)8-9-18-20(30)10-15(3)21(23(18)32)25(33)37-24-22(31)16(4)28(6)19-13-27(5,26(34)35)11-17(19)12-29(24,28)36-7/h8,10,17,19,24,30,32H,4,9,11-13H2,1-3,5-7H3,(H,34,35)/t17-,19-,24-,27-,28+,29-/m0/s1

> <INCHI_KEY>
ZYJFDUIHHCEQNR-UHFFFAOYSA-N

> <FORMULA>
C29H36O8

> <MOLECULAR_WEIGHT>
512.599

> <EXACT_MASS>
512.241018119

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41104113627888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,6S,8R,9R)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-8-methoxy-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carboxylic acid

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
6.388234426333332

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.50475986437397

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.046255221724701

> <JCHEM_PKA_STRONGEST_BASIC>
-4.055888121225483

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
137.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,6S,8R,9R)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-8-methoxy-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 76  0  0  0  0  0  0  0  0999 V2000
   -2.8236   -0.3754    3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -0.6632    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -1.7322    1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -2.8675    2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0423   -1.2575    0.2123 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1374   -0.5320    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -0.9070   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -1.9952   -0.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.1628   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.0029    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.5512    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.6872    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.2152    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    1.9412    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    0.0412   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -0.4382   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349   -1.0634   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639   -0.6731    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.4452   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1952   -1.3864    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -0.6415   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.8248   -1.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807   -0.4554   -0.4347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6797    0.5270   -1.2214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.2887   -1.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -1.4421   -1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4483   -1.2948   -0.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4301   -0.7728   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256    0.1352   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3272   -0.6871    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    1.0959   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9270    1.1254   -2.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9229    2.0006   -0.9733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    0.8050    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3682   -0.2496    0.5094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9589    0.1135    0.7241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6153    1.5604    0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550   -0.9766    3.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707    0.4601    3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -2.1645   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    0.8647    2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    2.5514    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    1.7476    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.6069    1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1911    2.7922    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627    0.4289   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.1346   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347   -1.8954    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7287    1.3949   -0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405    0.4079   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7622    0.5167   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232   -0.5904    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0142   -1.8792    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758   -2.0966    1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4386   -2.2878   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708    1.8862   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.7282   -2.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    2.0756   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -2.4897   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.2917   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -2.2889   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -0.2591   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -1.6303   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423   -0.7720    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -0.2347    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -1.7303   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796    2.3788   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.9699    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.7845   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.8382    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.2875    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.8893    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.6752    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36  2  1  0
 21  9  1  0
 36 23  1  0
 35 27  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.824  -0.375   3.153  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.487  -0.663   1.928  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.640  -1.732   1.481  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.426  -2.868   2.040  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.042  -1.258   0.212  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.137  -0.532   0.355  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.350  -0.907  -0.190  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.335  -1.995  -0.859  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.585  -0.163  -0.048  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.591   1.003   0.673  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.366   1.551   1.328  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.780   1.687   0.792  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.940   1.215   0.201  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.117   1.941   0.348  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.950   0.041  -0.530  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.231  -0.438  -1.154  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.135  -1.063  -0.167  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.364  -0.673   0.051  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.028   0.445  -0.655  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.195  -1.386   1.089  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.760  -0.642  -0.647  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.701  -1.825  -1.365  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.181  -0.455  -0.435  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.680   0.527  -1.221  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.487   1.289  -1.984  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.061  -1.442  -1.119  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.448  -1.295  -0.565  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.430  -0.773  -1.556  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.326   0.135  -0.730  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.327  -0.687   0.051  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.059   1.096  -1.559  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.927   1.125  -2.806  0.00  0.00           O+0
HETATM   33  O   UNK     0      -7.923   2.001  -0.973  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.373   0.805   0.257  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.368  -0.250   0.509  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.959   0.114   0.724  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.615   1.560   0.886  0.00  0.00           C+0
HETATM   38  H   UNK     0      -2.455  -0.977   3.995  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.471   0.460   3.353  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.824  -2.164  -0.404  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.916   0.865   2.052  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.583   2.551   1.780  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.620   1.748   0.534  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.784   2.607   1.361  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.191   2.792   0.856  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.763   0.429  -1.627  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.045  -1.135  -1.991  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.735  -1.895   0.400  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.729   1.395  -0.173  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.140   0.408  -0.523  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.762   0.517  -1.730  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.623  -0.590   1.739  0.00  0.00           H+0
HETATM   53  H   UNK     0      10.014  -1.879   0.524  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.576  -2.097   1.668  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.439  -2.288  -1.837  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.271   1.886  -1.514  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.858   0.728  -2.881  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.812   2.076  -2.466  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.728  -2.490  -0.985  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.139  -1.292  -2.215  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.809  -2.289  -0.196  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.972  -0.259  -2.399  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.042  -1.630  -1.966  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.042  -0.772   1.131  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.341  -0.235   0.044  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.380  -1.730  -0.321  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.680   2.379  -0.049  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.958   0.970   1.215  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.067   1.785  -0.053  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.690  -0.838   1.457  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.401   2.288   0.812  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.748   1.889   0.272  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.215   1.675   1.950  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   41   42   43                                             
CONECT   12   10   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   45                                                       
CONECT   15   13   16   21                                                  
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   48                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   49   50   51                                             
CONECT   20   18   52   53   54                                             
CONECT   21   15   22    9                                                  
CONECT   22   21   55                                                       
CONECT   23    5   24   26   36                                             
CONECT   24   23   25                                                       
CONECT   25   24   56   57   58                                             
CONECT   26   23   27   59   60                                             
CONECT   27   26   28   35   61                                             
CONECT   28   27   29   62   63                                             
CONECT   29   28   30   31   34                                             
CONECT   30   29   64   65   66                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   67                                                       
CONECT   34   29   35   68   69                                             
CONECT   35   34   36   27   70                                             
CONECT   36   35   37    2   23                                             
CONECT   37   36   71   72   73                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   37                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  152    0
END

RDKit          3D

73 76  0  0  0  0  0  0  0  0999 V2000
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   -2.4866   -0.6632    1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4262   -2.8675    2.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5849   -0.1628   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    1.0029    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    1.5512    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.6872    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.2152    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3272   -0.6871    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0591    1.0959   -1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7279   -2.4897   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -1.2917   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8088   -2.2889   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9724   -0.2591   -2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0417   -1.6303   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423   -0.7720    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -0.2347    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3801   -1.7303   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796    2.3788   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9584    0.9699    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668    1.7845   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.8382    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    2.2875    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481    1.8893    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145    1.6752    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  3
 18 19  1  0
 18 20  1  0
 15 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36  2  1  0
 21  9  1  0
 36 23  1  0
 35 27  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  6
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  1
 28 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 33 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  1
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-[2,4-Dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-8-methoxy-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0,]undecane-4-carboxylate	Generator

Chemical Formula

C₂₉H₃₆O₈

Average Mass

512.5990 Da

Monoisotopic Mass

512.24102 Da

IUPAC Name

(1S,2S,4S,6S,8R,9R)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-8-methoxy-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carboxylic acid

Traditional Name

(1S,2S,4S,6S,8R,9R)-9-[2,4-dihydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoyloxy]-8-methoxy-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undecane-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC12CC3CC(C)(CC3C1(C)C(=C)C(=O)C2OC(=O)C1=C(O)C(CC=C(C)C)=C(O)C=C1C)C(O)=O

InChI Identifier

InChI=1S/C29H36O8/c1-14(2)8-9-18-20(30)10-15(3)21(23(18)32)25(33)37-24-22(31)16(4)28(6)19-13-27(5,26(34)35)11-17(19)12-29(24,28)36-7/h8,10,17,19,24,30,32H,4,9,11-13H2,1-3,5-7H3,(H,34,35)

InChI Key

ZYJFDUIHHCEQNR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stereum hirsutum	NPAtlas	26068271

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	3.97	ALOGPS
logP	6.39	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.56 m³·mol⁻¹	ChemAxon
Polarizability	55.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA007781

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585264

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sterhirsutin K (NP0014268)

MOL for NP0014268 (Sterhirsutin K)

3D MOL for NP0014268 (Sterhirsutin K)

3D SDF for NP0014268 (Sterhirsutin K)

3D-SDF for NP0014268 (Sterhirsutin K)

PDB for NP0014268 (Sterhirsutin K)

3D PDB for NP0014268 (Sterhirsutin K)

SMILES for NP0014268 (Sterhirsutin K)

INCHI for NP0014268 (Sterhirsutin K)

Structure for NP0014268 (Sterhirsutin K)

3D Structure for NP0014268 (Sterhirsutin K)