NP-MRD: Showing NP-Card for 9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0224639)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 03:07:14 UTC

Updated at

2022-09-06 03:07:14 UTC

NP-MRD ID

NP0224639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

Description

9-Benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-3-(propan-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione 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. 9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione is found in Hypericum sampsonii. 9-Benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-3-(propan-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503192D          

 42 46  0  0  0  0            999 V2000
   -1.9583   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    7.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    6.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 26 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
    7.6684   -1.9170   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -1.6903   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2388   -2.4992    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726   -0.7646   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -0.5357    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.8000    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219   -0.5724    1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316   -1.4504    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.2899    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    1.2056    1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934    1.0847    0.8768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7329    1.3350    2.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    1.2288    1.8321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7356   -0.1769    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.8827    0.5144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5012   -2.3951    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -2.8088    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896   -3.0437    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -2.8383   -0.4713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1298   -3.8746   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -4.0921   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -5.2176   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -1.5891   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -0.4055   -0.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2261   -0.2626    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.1770    0.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    0.7752   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615    0.6943   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    2.1560   -0.4563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0581    3.1564   -1.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    2.7631   -2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7061    4.5673   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789    5.2330   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7048    6.5720   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1387    7.3185   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    6.6728   -2.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    5.3371   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    2.0361   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    2.6632   -0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    2.1470    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    3.5187    1.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.8087    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2498   -2.8367   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990   -2.0409   -2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3086   -1.0191   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -1.7999    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0303   -3.2310    0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -3.0371    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -0.1493   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.5338    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5935   -1.1478    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.2004   -0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -1.8729    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144   -2.4163    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -1.6381    3.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582   -0.8671    3.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263    0.3342    3.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    2.2517    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    1.1114    0.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.3577    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    0.6384    2.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817    1.6185    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565   -0.2771    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.7245    2.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.7370   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -2.6268    2.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -2.4118    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8849   -3.9131    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404   -4.0030    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -3.0266   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402   -2.3936    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -3.1357   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222   -3.5334   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532   -4.7725   -3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -3.1501   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -4.5366   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -6.0556   -1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102   -5.4470   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -5.4246    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -1.5962   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2426   -1.5035   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    4.7652    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    7.1181    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    8.3789   -1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    7.2599   -3.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    4.8873   -3.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939    4.2558    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    3.8189    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.3012    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    1.1258    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    2.7224    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    1.4762   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 22  1  0
 20 19  1  0
 19 23  1  0
 24 23  1  6
 24 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  1
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 11 25  1  0
 25 26  2  0
 11 38  1  0
 38 39  2  0
 38 29  1  0
 29 30  1  6
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 29 27  1  0
 27 28  2  0
 29 40  1  0
 40 41  1  0
 40 42  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 25 24  1  0
 37 32  1  0
 27 24  1  0
 40 13  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 20 73  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 19 72  1  1
 23 80  1  0
 23 81  1  0
 15 65  1  6
 14 63  1  0
 14 64  1  0
 13 62  1  1
 12 60  1  0
 12 61  1  0
 10 58  1  0
 10 59  1  0
  9 57  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
  4 49  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
 33 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
M  END


  Mrv1533004161503192D          

 42 46  0  0  0  0            999 V2000
   -1.9583   -0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    0.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0689    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    7.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    6.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9422    1.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    0.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -0.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446   -1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -1.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 26 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  7 40  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC23C(CC4CC(CC=C(C)CCC=C(C)C)(C2=O)C(=O)C(C(=O)C2=CC=CC=C2)(C3=O)C4(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O4/c1-23(2)14-13-15-25(5)18-19-36-21-27-20-29-34(6,7)28(24(3)4)22-37(29,31(36)40)33(42)38(32(36)41,35(27,8)9)30(39)26-16-11-10-12-17-26/h10-12,14,16-18,24,27-29H,13,15,19-22H2,1-9H3

> <INCHI_KEY>
YACJSLSJTHAESF-UHFFFAOYSA-N

> <FORMULA>
C38H50O4

> <MOLECULAR_WEIGHT>
570.814

> <EXACT_MASS>
570.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7011667678058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-3-(propan-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
10.048092285

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352649880790333

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
170.08879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.656  -0.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.289   0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.108   2.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.690   0.274   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.467   1.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.995   0.902   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.617  -0.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.705  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.300  -1.751   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.315  -0.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   1.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.322   3.429   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.720   5.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.021   6.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.335   7.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.045   8.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.601   9.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.636  10.638   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.193  12.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.227  13.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.714  12.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.938   2.224   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.759   3.356   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.936   1.898   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.051   1.122   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.336   0.451   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.041   0.016   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.123  -1.187   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.726   1.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.042   3.015   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.895   4.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.432   4.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.116   2.820   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.262   1.538   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.573   0.671   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.503  -1.064   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.764  -1.118   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.177  -2.032   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.115  -2.789   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.076  -1.092   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.087  -2.728   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.416  -1.887   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22   35                                             
CONECT    7    6    8   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22   24                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   11    6   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35   37                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   26    6   36                                                  
CONECT   36   35                                                            
CONECT   37   26    9   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    7    4   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₄

Average Mass

570.8140 Da

Monoisotopic Mass

570.37091 Da

IUPAC Name

9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-4,4,8,8-tetramethyl-3-(propan-2-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

Traditional Name

9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

CAS Registry Number

Not Available

SMILES

CC(C)C1CC23C(CC4CC(CC=C(C)CCC=C(C)C)(C2=O)C(=O)C(C(=O)C2=CC=CC=C2)(C3=O)C4(C)C)C1(C)C

InChI Identifier

InChI=1S/C38H50O4/c1-23(2)14-13-15-25(5)18-19-36-21-27-20-29-34(6,7)28(24(3)4)22-37(29,31(36)40)33(42)38(32(36)41,35(27,8)9)30(39)26-16-11-10-12-17-26/h10-12,14,16-18,24,27-29H,13,15,19-22H2,1-9H3

InChI Key

YACJSLSJTHAESF-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Hypericum sampsonii	LOTUS Database	35616633

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
Monoterpenoid
11-noriridane monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.22	ALOGPS
logP	10.05	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	170.09 m³·mol⁻¹	ChemAxon
Polarizability	65.7 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74941498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0224639)

MOL for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D MOL for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D SDF for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D-SDF for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

PDB for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D PDB for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

SMILES for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

INCHI for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

Structure for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D Structure for NP0224639 (9-benzoyl-11-(3,7-dimethylocta-2,6-dien-1-yl)-3-isopropyl-4,4,8,8-tetramethyltetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)