NP-MRD: Showing NP-Card for 5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one (NP0255009)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 19:20:52 UTC

Updated at

2022-09-07 19:20:53 UTC

NP-MRD ID

NP0255009

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one

Description

5-{6-Oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadec-4-en-6-one belongs to the class of organic compounds known as matrine alkaloids. These are lupin alkaloids with a structure based on the matrine skeleton, a four-ring skeleton that based on a saturated dipyrido[2,1-f:3',2',1'-Ij][1,6]naphthyridin-10-one skeleton. 5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one is found in Sophora pachycarpa. 5-{6-Oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadec-4-en-6-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261503172D          

 36 43  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
 11 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  0  0  0  0
 23 36  1  0  0  0  0
 27 36  1  0  0  0  0
M  END

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
    1.6662   -2.0605   -1.7825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.1288   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199   -0.1765   -0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5365   -0.3504   -1.6887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1092   -1.7161   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.7149   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143   -0.6288   -0.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3844   -0.8352    0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3530   -1.7710    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3924   -1.3996    2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6847   -0.9030    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.0587    0.8305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3586    1.1886    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354    1.7239   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1031    1.5211   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9605    1.5525   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6543    1.7393   -0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599    0.6250   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    0.7291   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    1.8326   -2.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0747    0.4247    0.7145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6894    0.7635    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    0.9863    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.0879    0.9260 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2649    0.8280    0.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3114    1.7663   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    2.6487   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    1.8887    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6023    0.5459    0.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -0.2476    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -1.7232    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -2.0841   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.2090   -0.4476 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8915   -1.9470   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.9779   -0.0381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879   -0.1634    0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0937   -0.3448   -2.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -2.2031   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8818   -2.4099   -2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -2.6784   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -1.6020   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.7040    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -1.3280   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4178   -2.8375    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3553   -1.6278    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -2.3233    3.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527   -0.6575    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2067   -1.7934    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188   -0.5562    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048    2.0286    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410    0.8855    1.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1704    1.0575   -1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8083    2.7462   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302    2.4049   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    0.5831   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773    2.4935    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    2.1240   -1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    2.5934   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7283    0.7097    1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558    1.4495    0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1205    2.0621    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3369    0.9676    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.4529    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    1.3861    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205    2.3615   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    1.2186   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528    2.8617   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    3.5849    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5846    2.3318    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801    1.9993    1.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1039    0.0115    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5605   -0.0441   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883   -2.3436    0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218   -2.0848    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056   -1.9696   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1397   -3.1515   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -0.7584   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -2.4430    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -2.7374   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5394   -0.6837    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  2  0
 19  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 21  1  0
  4  3  1  0
  3 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35  2  1  0
  2  1  2  0
 33 36  1  0
 18 19  1  0
  2  3  1  0
 18  7  1  0
 35 24  1  0
 21  8  1  0
 36 25  1  0
 21 12  1  0
 36 29  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  1
  8 43  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 21 59  1  1
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  1
 25 64  1  1
 26 65  1  0
 26 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  6
 34 78  1  0
 34 79  1  0
 36 80  1  1
M  END


  Mrv1533004261503172D          

 36 43  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
 11 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  2  0  0  0  0
 31 36  1  0  0  0  0
 23 36  1  0  0  0  0
 27 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255009

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1C(CCC2C3CCCN4CCCC(CN12)C34)C1=CCC2C3CCCN4CCCC(CN2C1=O)C34

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N4O2/c35-29-21(9-11-25-23-7-3-15-31-13-1-5-19(27(23)31)17-33(25)29)22-10-12-26-24-8-4-16-32-14-2-6-20(28(24)32)18-34(26)30(22)36/h9,19-20,22-28H,1-8,10-18H2

> <INCHI_KEY>
DHBKAJQUDRQMAG-UHFFFAOYSA-N

> <FORMULA>
C30H44N4O2

> <MOLECULAR_WEIGHT>
492.708

> <EXACT_MASS>
492.346426673

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.390826516386916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.735351648666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.513779399735387

> <JCHEM_PKA_STRONGEST_BASIC>
10.087964505676299

> <JCHEM_POLAR_SURFACE_AREA>
47.10000000000001

> <JCHEM_REFRACTIVITY>
141.9177

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.004   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16    2    6                                                  
CONECT   18   15    7   11                                                  
CONECT   19    3   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   22   34                                                  
CONECT   34   33   19   35                                                  
CONECT   35   34                                                            
CONECT   36   31   23   27                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄N₄O₂

Average Mass

492.7080 Da

Monoisotopic Mass

492.34643 Da

IUPAC Name

5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one

Traditional Name

5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one

CAS Registry Number

Not Available

SMILES

O=C1C(CCC2C3CCCN4CCCC(CN12)C34)C1=CCC2C3CCCN4CCCC(CN2C1=O)C34

InChI Identifier

InChI=1S/C30H44N4O2/c35-29-21(9-11-25-23-7-3-15-31-13-1-5-19(27(23)31)17-33(25)29)22-10-12-26-24-8-4-16-32-14-2-6-20(28(24)32)18-34(26)30(22)36/h9,19-20,22-28H,1-8,10-18H2

InChI Key

DHBKAJQUDRQMAG-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
Sophora pachycarpa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as matrine alkaloids. These are lupin alkaloids with a structure based on the matrine skeleton, a four-ring skeleton that based on a saturated dipyrido[2,1-f:3',2',1'-Ij][1,6]naphthyridin-10-one skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Lupin alkaloids

Sub Class

Matrine alkaloids

Direct Parent

Matrine alkaloids

Alternative Parents

Substituents

Matrine
Quinolizidinone
Naphthyridine
Quinolizidine
Delta-lactam
Piperidinone
Piperidine
Tertiary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
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	2.85	ALOGPS
logP	1.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	18.51	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	47.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	141.92 m³·mol⁻¹	ChemAxon
Polarizability	58.39 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

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

3830379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one (NP0255009)

MOL for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

3D MOL for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

3D SDF for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

3D-SDF for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

PDB for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

3D PDB for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

SMILES for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

INCHI for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

Structure for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)

3D Structure for NP0255009 (5-{6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-5-yl}-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadec-4-en-6-one)