NP-MRD: Showing NP-Card for haliclonacyclamine F (NP0032858)

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Record Information

Version

2.0

Created at

2021-06-19 23:33:42 UTC

Updated at

2021-06-30 00:02:18 UTC

NP-MRD ID

NP0032858

Secondary Accession Numbers

NP0160614

Natural Product Identification

Common Name

haliclonacyclamine F

Provided By

JEOL Database JEOL Logo

Description

Haliclonacyclamine F belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. haliclonacyclamine F is found in Pachychalina alcaloidifera. haliclonacyclamine F was first documented in 2007 (PMID: 17346073). Based on a literature review very few articles have been published on haliclonacyclamine F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101333D          

 88 91  0  0  0  0            999 V2000
   -0.1947   -2.4558   -4.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -3.5343   -3.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.7037   -2.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6967   -4.3579   -1.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3764   -3.6083   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1624   -2.6030    0.4843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6935   -1.3041   -0.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9214   -0.1742    0.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9614   -0.6119    1.9669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2453    0.3951    2.9958 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1274    0.6586    3.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6511   -0.5714    4.7196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3585   -0.2052    5.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -0.1253    5.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.3578    4.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9287    0.9724    3.7633 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.0668    1.9797    0.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3528    1.7303   -0.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8896    2.9477   -1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0242    3.4460   -2.6076 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0970    2.8065   -3.9216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7740    1.5778   -4.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3361    0.8903   -5.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.3107   -5.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.2244   -4.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3773    3.7011   -2.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    1.1649    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7648    2.1998    1.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7256    1.6277    2.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9332   -4.3641    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0359   -0.9776   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5039    2.7072    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    2.7229    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    0.9710   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    2.1092    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    3.9678   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    3.2347   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.7129   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.2014    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.8679    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1434    3.5741   -4.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5466    1.4316   -6.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.6761   -6.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  0  0  0  0
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M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
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    0.0283   -3.5343   -3.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5039    2.7072    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986    2.7229    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    0.9710   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    2.1092    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    3.9678   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    3.2347   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.7129   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.2014    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.8679    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.9425   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.7197   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.7766   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    3.5741   -4.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.5669   -4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    1.8853   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.8699   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.4316   -6.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.6761   -6.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.5104   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -0.7127   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    3.9661   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    4.6042   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    0.9373   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.0611    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    2.5854    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    1.4208    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    2.3890    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 15 16  1  0
  8 32  1  0
 16 17  1  0
 32 33  1  0
 17 18  1  0
 32 23  1  0
 18 19  1  0
 19 20  1  0
 23 24  1  0
 25 26  1  0
 14 15  1  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 13 12  1  0
 29 30  1  0
 30  1  1  0
 23 22  1  0
  1  2  2  0
 24 25  1  0
  2  3  1  0
 25 31  1  0
  3  4  1  0
 31 21  1  0
  4  5  1  0
 21 22  1  0
  5  6  1  0
 12 11  1  0
  8  7  1  0
  7  6  1  0
 10 34  1  0
 32 84  1  6
 34 33  1  0
 21 68  1  6
 10  9  1  0
 23 71  1  6
 21 20  1  0
  8 47  1  1
 13 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 12 52  1  0
 12 53  1  0
 11 50  1  0
 11 51  1  0
  9 48  1  0
  9 49  1  0
 33 85  1  0
 33 86  1  0
 24 72  1  0
 24 73  1  0
 31 82  1  0
 31 83  1  0
 22 69  1  0
 22 70  1  0
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 34 88  1  0
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 17 60  1  0
 17 61  1  0
 18 62  1  0
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 29 79  1  0
 30 80  1  0
 30 81  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
M  END


  Mrv1652306202101333D          

 88 91  0  0  0  0            999 V2000
   -0.1947   -2.4558   -4.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -3.5343   -3.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -3.7037   -2.6552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6967   -4.3579   -1.3424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3764   -3.6083   -0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1624   -2.6030    0.4843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6935   -1.3041   -0.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9214   -0.1742    0.9090 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9614   -0.6119    1.9669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2453    0.3951    2.9958 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1274    0.6586    3.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6511   -0.5714    4.7196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3585   -0.2052    5.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -0.1253    5.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.3578    4.3666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9287    0.9724    3.7633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5386    0.7853    2.3717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7140    2.1346    1.6694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0668    1.9797    0.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3665    3.0218   -0.7045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0020    2.5643   -1.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0162    2.0836   -0.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3528    1.7303   -0.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8896    2.9477   -1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0242    3.4460   -2.6076 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.0970    2.8065   -3.9216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7740    1.5778   -4.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3361    0.8903   -5.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.3107   -5.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -1.2244   -4.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3773    3.7011   -2.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3764    1.1649    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7648    2.1998    1.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7256    1.6277    2.3604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0658   -2.4760   -5.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -4.3740   -3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -4.3557   -3.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -2.7539   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762   -4.5356   -0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -5.3521   -1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -4.3641    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -3.1287   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -3.0897    1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -2.3544    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -0.9776   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344   -1.4990   -0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312   -0.0059    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -0.8572    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -1.5459    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    1.4134    4.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    1.0939    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -1.0465    5.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -1.3304    4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.0198    6.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847    0.1592    6.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -0.9133    3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -0.9842    4.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    1.4575    4.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.6498    3.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    0.2708    2.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    0.1452    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7986    2.7229    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    0.9710   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1520    2.1092    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    3.9678   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261    3.2347   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.7129   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.2014    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.8679    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.9425   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.7197   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.7766   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434    3.5741   -4.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    2.5669   -4.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    1.8853   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.8699   -3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466    1.4316   -6.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035   -0.6761   -6.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -1.5104   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -0.7127   -3.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417    3.9661   -2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    4.6042   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    0.9373   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    3.0611    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724    2.5854    1.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915    1.4208    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    2.3890    3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15 16  1  0  0  0  0
  8 32  1  0  0  0  0
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 32 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 29 30  1  0  0  0  0
 30  1  1  0  0  0  0
 23 22  1  0  0  0  0
  1  2  2  0  0  0  0
 24 25  1  0  0  0  0
  2  3  1  0  0  0  0
 25 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 21  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 12 11  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 10 34  1  0  0  0  0
 32 84  1  6  0  0  0
 34 33  1  0  0  0  0
 21 68  1  6  0  0  0
 10  9  1  0  0  0  0
 23 71  1  6  0  0  0
 21 20  1  0  0  0  0
  8 47  1  1  0  0  0
 13 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
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 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])\C([H])([H])C([H])([H])[N@]2C([H])([H])[C@@]3([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C1([H])[H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h1-2,9-10,13-14,29-32H,3-8,11-12,15-28H2/b2-1-,13-9-,14-10-/t29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
XKZBXMNTTBNTDQ-UYXCOTLJSA-N

> <FORMULA>
C32H54N2

> <MOLECULAR_WEIGHT>
466.798

> <EXACT_MASS>
466.428699747

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
58.91823148107797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4Z,12R,14R,16S,19Z,22Z,29R,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,22-triene

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
8.079550771333333

> <ALOGPS_LOGS>
-7.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.431083085982694

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
153.92399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4Z,12R,14R,16S,19Z,22Z,29R,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,22-triene

> <JCHEM_VEBER_RULE>
1

$$$$

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.195  -2.456  -4.417  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.028  -3.534  -3.647  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.147  -3.704  -2.655  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.697  -4.358  -1.342  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.376  -3.608  -0.541  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.162  -2.603   0.484  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.694  -1.304  -0.130  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.921  -0.174   0.909  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.961  -0.612   1.967  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.245   0.395   2.996  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.127   0.659   3.924  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.651  -0.571   4.720  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.359  -0.205   5.778  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.692  -0.125   5.631  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.473  -0.358   4.367  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.929   0.972   3.763  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.539   0.785   2.372  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.714   2.135   1.669  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.067   1.980   0.183  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.366   3.022  -0.705  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.002   2.564  -1.279  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.016   2.084  -0.203  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.353   1.730  -0.805  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.890   2.948  -1.578  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.024   3.446  -2.608  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.097   2.807  -3.922  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.774   1.578  -4.230  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.336   0.890  -5.497  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.261  -0.311  -5.593  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.665  -1.224  -4.467  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.377   3.701  -2.118  0.00  0.00           C+0
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HETATM   43  H   UNK     0       0.938  -3.090   1.085  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.659  -2.354   1.169  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.036  -0.978  -0.877  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.634  -1.499  -0.655  0.00  0.00           H+0
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HETATM   50  H   UNK     0       1.460   1.413   4.649  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.271   1.094   3.398  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.507  -1.046   5.216  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.228  -1.330   4.054  0.00  0.00           H+0
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HETATM   64  H   UNK     0      -3.846   0.971  -0.185  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.152   2.109   0.084  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.256   3.968  -0.160  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.026   3.235  -1.556  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.212   1.713  -1.936  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.428   1.201   0.290  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.902   2.868   0.553  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.202   0.943  -1.545  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.872   2.720  -2.009  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.065   3.777  -0.881  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.143   3.574  -4.670  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.152   2.567  -4.110  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.819   1.885  -4.355  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.764   0.870  -3.402  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.547   1.432  -6.418  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.503  -0.676  -6.591  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.710  -1.510  -4.633  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.627  -0.713  -3.501  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.042   3.966  -2.950  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.329   4.604  -1.494  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.295   0.937  -0.326  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.255   3.061   0.847  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.872   2.585   1.817  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.692   1.421   1.881  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.938   2.389   3.121  0.00  0.00           H+0
CONECT    1   30    2   35                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   41   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    9   32    7   47                                             
CONECT    9    8   10   48   49                                             
CONECT   10   11   34    9                                                  
CONECT   11   10   12   50   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   14   12   54                                                  
CONECT   14   15   13   55                                                  
CONECT   15   16   14   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   18   20   64   65                                             
CONECT   20   19   21   66   67                                             
CONECT   21   31   22   68   20                                             
CONECT   22   23   21   69   70                                             
CONECT   23   32   24   22   71                                             
CONECT   24   23   25   72   73                                             
CONECT   25   26   24   31                                                  
CONECT   26   25   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78                                                  
CONECT   29   28   30   79                                                  
CONECT   30   29    1   80   81                                             
CONECT   31   25   21   82   83                                             
CONECT   32    8   33   23   84                                             
CONECT   33   32   34   85   86                                             
CONECT   34   10   33   87   88                                             
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄N₂

Average Mass

466.7980 Da

Monoisotopic Mass

466.42870 Da

IUPAC Name

(1R,4Z,12R,14R,16S,19Z,22Z,29R,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,22-triene

Traditional Name

(1R,4Z,12R,14R,16S,19Z,22Z,29R,30S)-1,16-diazatetracyclo[27.3.1.1^{12,16}.0^{14,30}]tetratriaconta-4,19,22-triene

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\C([H])([H])C([H])([H])[N@]2C([H])([H])[C@@]3([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[N@](C([H])([H])[C@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C1([H])[H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C32H54N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h1-2,9-10,13-14,29-32H,3-8,11-12,15-28H2/b2-1-,13-9-,14-10-/t29-,30+,31+,32+/m1/s1

InChI Key

XKZBXMNTTBNTDQ-UYXCOTLJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Pachychalina alcaloidifera	JEOL database	Oliveira, J. H. H. L., et al, J. Nat. Prod. 70, 538 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	8.13	ALOGPS
logP	8.08	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	153.92 m³·mol⁻¹	ChemAxon
Polarizability	58.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

17214540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16215158

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

de Oliveira JH, Nascimento AM, Kossuga MH, Cavalcanti BC, Pessoa CO, Moraes MO, Macedo ML, Ferreira AG, Hajdu E, Pinheiro US, Berlinck RG: Cytotoxic alkylpiperidine alkaloids from the Brazilian marine sponge Pachychalina alcaloidifera. J Nat Prod. 2007 Apr;70(4):538-43. doi: 10.1021/np060450q. Epub 2007 Mar 9. [PubMed:17346073 ]
Oliveira, J. H. H. L., et al. (2007). Oliveira, J. H. H. L., et al, J. Nat. Prod. 70, 538 (2007) . J. Nat. Prod..

Showing NP-Card for haliclonacyclamine F (NP0032858)

MOL for NP0032858 (haliclonacyclamine F)

3D MOL for NP0032858 (haliclonacyclamine F)

3D SDF for NP0032858 (haliclonacyclamine F)

3D-SDF for NP0032858 (haliclonacyclamine F)

PDB for NP0032858 (haliclonacyclamine F)

3D PDB for NP0032858 (haliclonacyclamine F)

SMILES for NP0032858 (haliclonacyclamine F)

INCHI for NP0032858 (haliclonacyclamine F)

Structure for NP0032858 (haliclonacyclamine F)

3D Structure for NP0032858 (haliclonacyclamine F)