NP-MRD: Showing NP-Card for hypercohin J (NP0043629)

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Record Information

Version

1.0

Created at

2021-06-21 00:58:55 UTC

Updated at

2021-06-30 00:19:25 UTC

NP-MRD ID

NP0043629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypercohin J

Provided By

JEOL Database JEOL Logo

Description

(1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]Dodec-2(6)-ene-7,12-dione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. hypercohin J is found in Hypericum cohaerens. It was first documented in 2013 (Liu, X., et al.). Based on a literature review very few articles have been published on (1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0²,⁶]Dodec-2(6)-ene-7,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102583D          

 94 97  0  0  0  0            999 V2000
    2.6185    2.4645   -4.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.0430   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.8022   -6.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.0316   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.0856   -2.2964 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5142   -0.5606   -1.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1571   -0.7477   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1127   -1.8215    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -1.3363   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5385   -2.7205   -1.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9884   -3.0874   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -2.8280   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -3.2982   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -2.0640   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -1.4217    1.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7851   -0.1251    1.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2702   -0.3125    3.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6426   -1.4567    4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.6465    4.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -3.6593    5.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -3.1003    4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.3223    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    0.4773    2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.6309    0.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370    1.2497    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.5913    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.7175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.3851    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.7596    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    5.4695    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    4.8056    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    3.4295    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    1.6581   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.3351   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.8060    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    1.0032    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    1.2305    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    2.2433    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5103    1.6967   -0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1913    0.3749   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    1.4809    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    2.6611   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    2.7616   -0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2329    2.7404   -1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    2.7785   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.1299   -4.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.6176   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.2400   -6.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0465   -6.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    1.4290   -6.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.9589   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    1.1148   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.4520   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.5467   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.0005   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.5661    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -1.9925    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -2.7836   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.6374   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.7704   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.5125   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -3.6450   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -2.4450   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -3.9686   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -3.8418   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.7191   -4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.6386   -3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.2296   -3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.7162    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -2.2354    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.6040    3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -0.4187    3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.2528    4.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -4.5808    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598   -3.8992    6.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -3.2974    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -3.2331    4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812   -2.4041    3.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -4.0592    3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    2.8360   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    5.2738   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    6.5396    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.3598    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.9392    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    3.0850    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377    0.0588   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -0.4281   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    0.4732   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    2.4184    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    0.7341    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994    1.1535    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1081    2.7851   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    3.7826    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    2.8977   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0  0  0  0
  4  2  2  3  0  0  0
 16 36  1  0  0  0  0
  2  1  1  0  0  0  0
 33 35  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  2  3  0  0  0
 18 19  2  3  0  0  0
 10 11  1  0  0  0  0
 19 20  1  0  0  0  0
 18 17  1  0  0  0  0
 19 21  1  0  0  0  0
 16 17  1  1  0  0  0
 12 13  1  0  0  0  0
 27 25  1  0  0  0  0
 25 26  2  0  0  0  0
 33 24  1  0  0  0  0
 16 22  1  0  0  0  0
 27 28  2  0  0  0  0
  7  9  1  0  0  0  0
 28 29  1  0  0  0  0
  9 15  1  0  0  0  0
 29 30  2  0  0  0  0
 22 24  1  0  0  0  0
 30 31  1  0  0  0  0
  7  6  1  6  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 36 35  2  0  0  0  0
  6  5  1  0  0  0  0
 33 34  2  0  0  0  0
  5  4  1  0  0  0  0
 24  7  1  0  0  0  0
 35 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  1  0  0  0  0
 16 15  1  0  0  0  0
 43 44  1  0  0  0  0
 24 25  1  1  0  0  0
 38 39  1  0  0  0  0
 12 14  1  0  0  0  0
 39 40  1  0  0  0  0
  7  8  1  0  0  0  0
 39 41  1  0  0  0  0
  9 10  1  0  0  0  0
 39 42  1  6  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 13 65  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 18 73  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
  9 59  1  6  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
  5 52  1  0  0  0  0
  5 53  1  0  0  0  0
  4 51  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
 20 74  1  0  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
 30 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 43 93  1  1  0  0  0
 38 85  1  1  0  0  0
 44 94  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    2.6185    2.4645   -4.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.0430   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.8022   -6.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.0316   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.0856   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.5606   -1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.7477   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1127   -1.8215    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -1.3363   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5385   -2.7205   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.0874   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -2.8280   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -3.2982   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -2.0640   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -1.4217    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -0.1251    1.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2702   -0.3125    3.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.4567    4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.6465    4.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -3.6593    5.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -3.1003    4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.3223    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    0.4773    2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.6309    0.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370    1.2497    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.5913    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.7175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.3851    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.7596    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    5.4695    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    4.8056    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    3.4295    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    1.6581   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.3351   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5439    1.0032    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    1.2305    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    2.2433    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5103    1.6967   -0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1913    0.3749   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    1.4809    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    2.6611   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    2.7616   -0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2329    2.7404   -1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    2.7785   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.1299   -4.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.6176   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.2400   -6.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102583D          

 94 97  0  0  0  0            999 V2000
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 32 84  1  0  0  0  0
 43 93  1  1  0  0  0
 38 85  1  1  0  0  0
 44 94  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 42 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C2=C(O[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)[C@](C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C2=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-23(2)14-13-20-36(9)27(18-17-24(3)4)22-37(21-19-25(5)6)32-28(29(39)33(44-32)35(7,8)43)31(41)38(36,34(37)42)30(40)26-15-11-10-12-16-26/h10-12,14-17,19,27,29,33,39,43H,13,18,20-22H2,1-9H3/t27-,29+,33-,36+,37+,38-/m0/s1

> <INCHI_KEY>
HAQHRQPOBXEZDN-SIXJVEHLSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.16076538067297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
7.419419472333335

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.35340440056098

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.153287319346727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.142781055921821

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
177.79209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    2.6185    2.4645   -4.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8520    0.0856   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1127   -1.8215    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 70  1  0
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  6 55  1  0
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  1 47  1  0
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 28 80  1  0
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 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.619   2.465  -4.343  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.981   1.043  -4.675  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.252   0.802  -6.138  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.064   0.032  -3.788  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.852   0.086  -2.296  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.514  -0.561  -1.918  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.157  -0.748  -0.392  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.113  -1.821   0.200  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.344  -1.336  -0.340  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.539  -2.720  -1.029  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.988  -3.087  -1.223  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.752  -2.828  -2.303  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.181  -3.298  -2.367  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.294  -2.064  -3.515  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.901  -1.422   1.107  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.785  -0.125   1.924  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.270  -0.313   3.390  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.643  -1.457   4.152  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.194  -2.647   4.463  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.421  -3.659   5.268  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.571  -3.100   4.061  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.677   0.322   1.861  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.361   0.477   2.873  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.220   0.631   0.451  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.637   1.250   0.607  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.675   0.591   0.574  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.800   2.717   0.829  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.767   3.385   0.066  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.953   4.760   0.216  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.184   5.470   1.137  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.237   4.806   1.915  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.045   3.430   1.768  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.285   1.658  -0.222  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.590   2.335  -1.202  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.070   1.806   0.314  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.544   1.003   1.258  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.875   1.230   1.587  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.328   2.243   0.634  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.510   1.697  -0.211  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.191   0.375  -0.921  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.736   1.481   0.687  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.892   2.661  -1.200  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.090   2.762  -0.145  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.233   2.740  -1.558  0.00  0.00           O+0
HETATM   45  H   UNK     0       1.752   2.779  -4.936  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.456   3.130  -4.578  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.360   2.618  -3.294  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.515  -0.240  -6.346  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.366   1.046  -6.733  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.083   1.429  -6.476  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.329  -0.959  -4.159  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.901   1.115  -1.945  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.684  -0.452  -1.831  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.512  -1.547  -2.397  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.708   0.001  -2.408  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.167  -1.566   0.085  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.930  -1.992   1.265  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.002  -2.784  -0.310  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.978  -0.637  -0.901  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.036  -2.770  -1.997  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.081  -3.513  -0.423  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.429  -3.645  -0.397  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.858  -2.445  -2.480  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.320  -3.969  -3.221  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.481  -3.842  -1.465  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.287  -2.719  -4.393  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.294  -1.639  -3.406  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.976  -1.230  -3.713  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.958  -1.716   1.078  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.372  -2.235   1.617  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.069   0.604   3.963  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.361  -0.419   3.409  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.371  -1.253   4.502  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.289  -4.581   4.692  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.960  -3.899   6.191  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.573  -3.297   5.548  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.197  -3.233   4.949  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.081  -2.404   3.392  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.510  -4.059   3.535  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.375   2.836  -0.650  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.701   5.274  -0.382  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.335   6.540   1.258  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.658   5.360   2.651  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.331   2.939   2.420  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.696   3.085   1.238  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.038   0.059  -1.542  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.972  -0.428  -0.210  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.341   0.473  -1.602  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.034   2.418   1.171  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.546   0.734   1.465  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.599   1.153   0.097  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.108   2.785  -1.779  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.840   3.783   0.164  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.338   2.898  -1.930  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   51                                                  
CONECT    5    6    4   52   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7    9    6   24    8                                             
CONECT    8    7   56   57   58                                             
CONECT    9    7   15   10   59                                             
CONECT   10   11    9   60   61                                             
CONECT   11   12   10   62                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   63   64   65                                             
CONECT   14   12   66   67   68                                             
CONECT   15    9   16   69   70                                             
CONECT   16   36   17   22   15                                             
CONECT   17   18   16   71   72                                             
CONECT   18   19   17   73                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   74   75   76                                             
CONECT   21   19   77   78   79                                             
CONECT   22   23   16   24                                                  
CONECT   23   22                                                            
CONECT   24   33   22    7   25                                             
CONECT   25   27   26   24                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   31   82                                                  
CONECT   31   30   32   83                                                  
CONECT   32   31   27   84                                                  
CONECT   33   35   24   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   43                                                  
CONECT   36   16   35   37                                                  
CONECT   37   38   36                                                       
CONECT   38   43   37   39   85                                             
CONECT   39   38   40   41   42                                             
CONECT   40   39   86   87   88                                             
CONECT   41   39   89   90   91                                             
CONECT   42   39   92                                                       
CONECT   43   35   38   44   93                                             
CONECT   44   43   94                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    2.6185    2.4645   -4.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9809    1.0430   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.8022   -6.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    0.0316   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    0.0856   -2.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.5606   -1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.7477   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1127   -1.8215    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3442   -1.3363   -0.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5385   -2.7205   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -3.0874   -1.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516   -2.8280   -2.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811   -3.2982   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944   -2.0640   -3.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9013   -1.4217    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -0.1251    1.9244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2702   -0.3125    3.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426   -1.4567    4.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.6465    4.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -3.6593    5.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -3.1003    4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772    0.3223    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    0.4773    2.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.6309    0.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370    1.2497    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    0.5913    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    2.7175    0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.3851    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    4.7596    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    5.4695    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367    4.8056    1.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    3.4295    1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    1.6581   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.3351   -1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.8060    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    1.0032    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    1.2305    1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3278    2.2433    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5103    1.6967   -0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1913    0.3749   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7355    1.4809    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    2.6611   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    2.7616   -0.1454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2329    2.7404   -1.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    2.7785   -4.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557    3.1299   -4.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601    2.6176   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154   -0.2400   -6.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0465   -6.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    1.4290   -6.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -0.9589   -4.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    1.1148   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -0.4520   -1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -1.5467   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.0005   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.5661    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -1.9925    1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -2.7836   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781   -0.6374   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0364   -2.7704   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.5125   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -3.6450   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577   -2.4450   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3204   -3.9686   -3.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -3.8418   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2873   -2.7191   -4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938   -1.6386   -3.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -1.2296   -3.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -1.7162    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720   -2.2354    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.6040    3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3606   -0.4187    3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -1.2528    4.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -4.5808    4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5734   -3.2974    5.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -3.2331    4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7012    5.2738   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    6.5396    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.3598    2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307    2.9392    2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0377    0.0588   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3411    0.4732   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0336    2.4184    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464    0.7341    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8400    3.7826    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    2.8977   -1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  2  0
  4  2  2  3
 16 36  1  0
  2  1  1  0
 33 35  1  0
  2  3  1  0
 11 12  2  3
 18 19  2  3
 10 11  1  0
 19 20  1  0
 18 17  1  0
 19 21  1  0
 16 17  1  1
 12 13  1  0
 27 25  1  0
 25 26  2  0
 33 24  1  0
 16 22  1  0
 27 28  2  0
  7  9  1  0
 28 29  1  0
  9 15  1  0
 29 30  2  0
 22 24  1  0
 30 31  1  0
  7  6  1  6
 31 32  2  0
 32 27  1  0
 36 35  2  0
  6  5  1  0
 33 34  2  0
  5  4  1  0
 24  7  1  0
 35 43  1  0
 43 38  1  0
 38 37  1  0
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 16 15  1  0
 43 44  1  0
 24 25  1  1
 38 39  1  0
 12 14  1  0
 39 40  1  0
  7  8  1  0
 39 41  1  0
  9 10  1  0
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 17 71  1  0
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 15 69  1  0
 15 70  1  0
  9 59  1  6
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  4 51  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
 20 74  1  0
 20 75  1  0
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 21 77  1  0
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 21 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
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 38 85  1  1
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 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione

Traditional Name

(1R,4S,5R,8S,9R,10S)-8-benzoyl-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-3-oxatricyclo[6.3.1.0^{2,6}]dodec-2(6)-ene-7,12-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C2=C(O[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C(=O)[C@](C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])(C2=O)[C@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H50O6/c1-23(2)14-13-20-36(9)27(18-17-24(3)4)22-37(21-19-25(5)6)32-28(29(39)33(44-32)35(7,8)43)31(41)38(36,34(37)42)30(40)26-15-11-10-12-16-26/h10-12,14-17,19,27,29,33,39,43H,13,18,20-22H2,1-9H3/t27-,29+,33-,36+,37+,38-/m0/s1

InChI Key

HAQHRQPOBXEZDN-SIXJVEHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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 cohaerens	JEOL database	Liu, X., et al, J. Nat. Prod. 76, 1612 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aromatic monoterpenoid
Monoterpenoid
Benzoyl
Aryl alkyl ketone
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Dihydrofuran
Vinylogous ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
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	5.41	ALOGPS
logP	7.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.15	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	177.79 m³·mol⁻¹	ChemAxon
Polarizability	68.16 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29784943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, X., et al. (2013). Liu, X., et al, J. Nat. Prod. 76, 1612 (2013). J. Nat. Prod..

Showing NP-Card for hypercohin J (NP0043629)

MOL for NP0043629 (hypercohin J)

3D MOL for NP0043629 (hypercohin J)

3D SDF for NP0043629 (hypercohin J)

3D-SDF for NP0043629 (hypercohin J)

PDB for NP0043629 (hypercohin J)

3D PDB for NP0043629 (hypercohin J)

SMILES for NP0043629 (hypercohin J)

INCHI for NP0043629 (hypercohin J)

Structure for NP0043629 (hypercohin J)

3D Structure for NP0043629 (hypercohin J)