NP-MRD: Showing NP-Card for Papuaforin D (NP0025730)

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Record Information

Version

2.0

Created at

2021-06-19 17:46:41 UTC

Updated at

2021-06-29 23:50:51 UTC

NP-MRD ID

NP0025730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Papuaforin D

Provided By

JEOL Database JEOL Logo

Description

Papuaforin D is found in Hypericum papuanum. Papuaforin D was first documented in 2001 (Winkelmann, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119463D          

 82 84  0  0  0  0            999 V2000
    4.4915    4.1079   -3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    3.9162   -2.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4357    2.8133   -1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8145    3.2407   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4971   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.3708    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.0814    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795    0.8363   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.7090   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.5131   -1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5400   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8219   -1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -3.1407   -3.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205   -3.8433   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -4.1089   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9434   -3.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.7157   -3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.4173    0.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6492   -2.3882    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.6609    1.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3468   -0.6074    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063   -0.9540    2.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7385    1.1000    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.8957    1.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.1481    0.2912    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7942    4.8686   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    3.6832   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.9052   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8480   -3.1759   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5360   -4.1805   -4.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3193   -3.4335    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.2208    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0360   -1.6841    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3730   -0.1976    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -3.1188    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -1.8669   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.4935    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.5626    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -4.6876    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -4.3273    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -4.0140    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.4545    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.1258    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.8857    3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    2.7195    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0227    1.8028    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    3.1901    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0307    6.3270    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0034    5.1014    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  1  0  0  0
 16 13  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
  7 27  1  0  0  0  0
 12 11  1  0  0  0  0
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 17 16  2  0  0  0  0
  5  3  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  2  0  0  0  0
 31 32  2  3  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 11  1  0  0  0  0
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 23 24  2  3  0  0  0
 35  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 24 26  1  0  0  0  0
 27 29  1  6  0  0  0
 32 33  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  6  0  0  0
 17 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  6  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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  1 37  1  0  0  0  0
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  1 39  1  0  0  0  0
M  END

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.4915    4.1079   -3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    3.9162   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    2.8133   -1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8145    3.2407   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4971   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.3708    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.0814    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795    0.8363   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.7090   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.5131   -1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5400   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8219   -1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -3.1407   -3.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205   -3.8433   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -4.1089   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9434   -3.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3751   -1.8669   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0260   -4.3273    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6200    0.4545    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.1258    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.8857    3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    2.7195    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.3938    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    1.8028    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    3.1901    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    2.7490    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    5.7723    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    6.0973    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.6020    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    6.3270    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    6.1609    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    5.1014    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  1
 16 13  1  0
  8  9  2  0
 13 12  1  0
  7 27  1  0
 12 11  1  0
 18 20  1  0
 10 11  2  0
 27 21  1  0
 20 21  1  0
 30 31  1  0
 35 36  2  0
 32 34  1  0
 17 16  2  0
  5  3  1  0
 29 30  1  0
  5  6  2  0
 31 32  2  3
  3  2  1  0
  3  4  1  0
 10  8  1  0
 21 22  1  0
 18 11  1  0
 22 23  1  0
 18 35  1  0
 23 24  2  3
 35  7  1  0
 24 25  1  0
  7  8  1  0
 24 26  1  0
 27 29  1  6
 32 33  1  0
 27 28  1  0
 13 14  1  0
 18 19  1  6
 17 10  1  0
  2  1  1  0
  7  5  1  6
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 17 53  1  0
 16 52  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
  3 42  1  6
  2 40  1  0
  2 41  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306192119463D          

 82 84  0  0  0  0            999 V2000
    4.4915    4.1079   -3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    3.9162   -2.1095 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4357    2.8133   -1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8145    3.2407   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4971   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.3708    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.0814    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795    0.8363   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.7090   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.5131   -1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5400   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8219   -1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -3.1407   -3.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205   -3.8433   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -4.1089   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9434   -3.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.7157   -3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.4173    0.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6492   -2.3882    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.6609    1.2083 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3468   -0.6074    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063   -0.9540    2.4996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2554   -2.3015    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -2.5758    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -1.5645    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -3.9800    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.8873    1.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7385    1.1000    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.8957    1.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2336    2.5512    2.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0294    3.3411    2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    4.6650    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    5.3164    1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    5.6067    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.0171    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    0.2912    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    3.1722   -4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    4.4618   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    4.8527   -4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    4.8686   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    3.6832   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.9052   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    3.3062   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    2.5328   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    4.2191   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -3.1759   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -4.7136   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -4.1805   -4.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -4.9859   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -4.4545   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -3.6356   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.0993   -4.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.1340   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -3.4335    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.2208    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -2.2605   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.6625    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.6841    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.7089    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.9591    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.1976    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -3.1188    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -1.8669   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.4935    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.5626    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -4.6876    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -4.3273    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -4.0140    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.4545    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.1258    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.8857    3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    2.7195    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.3938    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    1.8028    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    3.1901    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    2.7490    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    5.7723    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    6.0973    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.6020    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    6.3270    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    6.1609    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    5.1014    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  1  0  0  0
 16 13  1  0  0  0  0
  8  9  2  0  0  0  0
 13 12  1  0  0  0  0
  7 27  1  0  0  0  0
 12 11  1  0  0  0  0
 18 20  1  0  0  0  0
 10 11  2  0  0  0  0
 27 21  1  0  0  0  0
 20 21  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  2  0  0  0  0
 32 34  1  0  0  0  0
 17 16  2  0  0  0  0
  5  3  1  0  0  0  0
 29 30  1  0  0  0  0
  5  6  2  0  0  0  0
 31 32  2  3  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 11  1  0  0  0  0
 22 23  1  0  0  0  0
 18 35  1  0  0  0  0
 23 24  2  3  0  0  0
 35  7  1  0  0  0  0
 24 25  1  0  0  0  0
  7  8  1  0  0  0  0
 24 26  1  0  0  0  0
 27 29  1  6  0  0  0
 32 33  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 18 19  1  6  0  0  0
 17 10  1  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  6  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 17 53  1  0  0  0  0
 16 52  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  6  0  0  0
  3 42  1  6  0  0  0
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2(C3=C(C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C(=O)[C@]1(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3/t22-,23-,30+,31+,32-/m1/s1

> <INCHI_KEY>
RGSVQMYTCISWQL-GEZQPORYSA-N

> <FORMULA>
C32H46O4

> <MOLECULAR_WEIGHT>
494.716

> <EXACT_MASS>
494.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.03774951472501

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
8.255636683666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.734321391976206

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880800203541888

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
150.5205

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 84  0  0  0  0  0  0  0  0999 V2000
    4.4915    4.1079   -3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    3.9162   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    2.8133   -1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8145    3.2407   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4971   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.3708    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.0814    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0795    0.8363   -1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.7090   -1.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.5131   -1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5400   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -2.8219   -1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -3.1407   -3.0186 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0205   -3.8433   -3.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -4.1089   -2.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.9434   -3.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.7157   -3.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -1.4173    0.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6492   -2.3882    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -1.6609    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.6074    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063   -0.9540    2.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -2.3015    2.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -2.5758    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -1.5645    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -3.9800    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.8873    1.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7385    1.1000    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.8957    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2336    2.5512    2.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    3.3411    2.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316    4.6650    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    5.3164    1.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    5.6067    1.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    0.0171    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481    0.2912    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    3.1722   -4.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    4.4618   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    4.8527   -4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    4.8686   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    3.6832   -2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5527    1.9052   -1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351    3.3062   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124    2.5328   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    4.2191   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -3.1759   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -4.7136   -3.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -4.1805   -4.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -4.9859   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -4.4545   -3.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391   -3.6356   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.0993   -4.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    0.1340   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -3.4335    0.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.2208    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -2.2605   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.6625    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360   -1.6841    2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -0.7089    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -0.9591    3.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -0.1976    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -3.1188    2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -1.8669   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383   -1.4935    1.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -0.5626    0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -4.6876    2.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -4.3273    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9478   -4.0140    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.4545    2.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960    2.1258    2.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.8857    3.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523    2.7195    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    1.3938    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    1.8028    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    3.1901    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    2.7490    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    5.7723    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    6.0973    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018    4.6020    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    6.3270    2.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    6.1609    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034    5.1014    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  1
 16 13  1  0
  8  9  2  0
 13 12  1  0
  7 27  1  0
 12 11  1  0
 18 20  1  0
 10 11  2  0
 27 21  1  0
 20 21  1  0
 30 31  1  0
 35 36  2  0
 32 34  1  0
 17 16  2  0
  5  3  1  0
 29 30  1  0
  5  6  2  0
 31 32  2  3
  3  2  1  0
  3  4  1  0
 10  8  1  0
 21 22  1  0
 18 11  1  0
 22 23  1  0
 18 35  1  0
 23 24  2  3
 35  7  1  0
 24 25  1  0
  7  8  1  0
 24 26  1  0
 27 29  1  6
 32 33  1  0
 27 28  1  0
 13 14  1  0
 18 19  1  6
 17 10  1  0
  2  1  1  0
  7  5  1  6
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 17 53  1  0
 16 52  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  6
  3 42  1  6
  2 40  1  0
  2 41  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.492   4.108  -3.449  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.795   3.916  -2.110  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.436   2.813  -1.250  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.814   3.241  -0.740  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.524   2.497  -0.052  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.324   3.371   0.797  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.876   1.081   0.035  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.079   0.836  -1.258  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.371   1.709  -1.760  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.141  -0.513  -1.916  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.758  -1.540  -1.300  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.779  -2.822  -1.821  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.037  -3.141  -3.019  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.021  -3.843  -3.959  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.924  -4.109  -2.604  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.437  -1.943  -3.714  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.494  -0.716  -3.189  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.459  -1.417   0.044  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.649  -2.388   0.159  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.483  -1.661   1.208  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.347  -0.607   1.315  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.406  -0.954   2.500  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.255  -2.301   2.357  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.408  -2.576   1.715  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.248  -1.565   0.984  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.951  -3.980   1.674  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.919   0.887   1.322  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.739   1.100   2.631  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.706   1.896   1.237  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.234   2.551   2.543  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.029   3.341   2.325  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.132   4.665   2.096  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.478   5.316   1.927  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.035   5.607   1.966  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.960   0.017   0.138  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.148   0.291   0.294  0.00  0.00           O+0
HETATM   37  H   UNK     0       4.514   3.172  -4.016  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.519   4.462  -3.321  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.956   4.853  -4.047  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.794   4.869  -1.564  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.743   3.683  -2.303  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.553   1.905  -1.851  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.535   3.306  -1.561  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.212   2.533  -0.007  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.771   4.219  -0.248  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.848  -3.176  -4.229  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.474  -4.714  -3.470  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.536  -4.181  -4.882  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.340  -4.986  -2.095  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.340  -4.455  -3.464  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.239  -3.636  -1.890  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.934  -2.099  -4.665  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.046   0.134  -3.697  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.319  -3.434   0.164  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.210  -2.221   1.087  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.352  -2.260  -0.673  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.049  -2.663   1.091  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.036  -1.684   2.156  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.725  -0.709   0.417  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.962  -0.959   3.444  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.373  -0.198   2.613  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.274  -3.119   2.847  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.375  -1.867  -0.061  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.238  -1.494   1.446  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.813  -0.563   0.979  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.315  -4.688   2.217  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.026  -4.327   0.639  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.948  -4.014   2.127  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.620   0.455   2.681  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.096   2.126   2.742  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.147   0.886   3.525  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.952   2.720   0.557  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.143   1.394   0.754  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.023   1.803   3.313  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.020   3.190   2.957  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.943   2.749   2.375  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.558   5.772   0.935  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.619   6.097   2.682  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.302   4.602   2.031  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.031   6.327   2.790  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.034   6.161   1.023  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.003   5.101   1.965  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40   41                                             
CONECT    3    5    2    4   42                                             
CONECT    4    3   43   44   45                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7   27   35    8    5                                             
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   11    8   17                                                  
CONECT   11   12   10   18                                                  
CONECT   12   13   11                                                       
CONECT   13   15   16   12   14                                             
CONECT   14   13   46   47   48                                             
CONECT   15   13   49   50   51                                             
CONECT   16   13   17   52                                                  
CONECT   17   16   10   53                                                  
CONECT   18   20   11   35   19                                             
CONECT   19   18   54   55   56                                             
CONECT   20   18   21   57   58                                             
CONECT   21   27   20   22   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   24   62                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   63   64   65                                             
CONECT   26   24   66   67   68                                             
CONECT   27    7   21   29   28                                             
CONECT   28   27   69   70   71                                             
CONECT   29   30   27   72   73                                             
CONECT   30   31   29   74   75                                             
CONECT   31   30   32   76                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32   77   78   79                                             
CONECT   34   32   80   81   82                                             
CONECT   35   36   18    7                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  168    0
END

RDKit          3D

82 84  0  0  0  0  0  0  0  0999 V2000
    4.4915    4.1079   -3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7948    3.9162   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    2.8133   -1.2497 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8145    3.2407   -0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.4971   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.3708    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764    1.0814    0.0352 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₄

Average Mass

494.7160 Da

Monoisotopic Mass

494.33961 Da

IUPAC Name

(1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

Traditional Name

(1S,9R,10S,11R)-1,4,4,10-tetramethyl-11-(3-methylbut-2-en-1-yl)-9-[(2R)-2-methylbutanoyl]-10-(4-methylpent-3-en-1-yl)-3-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),5-diene-8,13-dione

CAS Registry Number

Not Available

SMILES

[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2(C3=C(C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C(=O)[C@]1(C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C2=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3/t22-,23-,30+,31+,32-/m1/s1

InChI Key

RGSVQMYTCISWQL-GEZQPORYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum papuanum	JEOL database	Winkelmann, K., et al, J. Nat. Prod. 64, 701 (2001)

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	6.47	ALOGPS
logP	8.26	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	19.73	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.52 m³·mol⁻¹	ChemAxon
Polarizability	58.04 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Winkelmann, K., et al. (2001). Winkelmann, K., et al, J. Nat. Prod. 64, 701 (2001). J. Nat. Prod..

Showing NP-Card for Papuaforin D (NP0025730)

MOL for NP0025730 (Papuaforin D)

3D MOL for NP0025730 (Papuaforin D)

3D SDF for NP0025730 (Papuaforin D)

3D-SDF for NP0025730 (Papuaforin D)

PDB for NP0025730 (Papuaforin D)

3D PDB for NP0025730 (Papuaforin D)

SMILES for NP0025730 (Papuaforin D)

INCHI for NP0025730 (Papuaforin D)

Structure for NP0025730 (Papuaforin D)

3D Structure for NP0025730 (Papuaforin D)