NP-MRD: Showing NP-Card for methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (NP0305901)

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Record Information

Version

1.0

Created at

2022-09-10 22:03:54 UTC

Updated at

2022-09-10 22:03:54 UTC

NP-MRD ID

NP0305901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

Description

Methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2,4,6,9,13-pentaene-10-carboxylate belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system. methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is found in Voacanga grandifolia. Methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2,4,6,9,13-pentaene-10-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510442D          

 53 62  0  0  0  0            999 V2000
    2.8311   -5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -6.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -5.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -5.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   -5.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -6.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -6.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -5.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -3.3389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -2.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687   -3.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -2.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    0.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    3.2485    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 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
 17 18  1  0  0  0  0
 18 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
 21 25  1  0  0  0  0
  5 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 26  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 28 48  1  0  0  0  0
 47 49  1  0  0  0  0
 30 49  1  0  0  0  0
 44 49  1  0  0  0  0
 35 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

101110  0  0  0  0  0  0  0  0999 V2000
   -9.5273   -1.0048   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -0.3421   -0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -0.7382   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644   -1.7127    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -0.1184   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7038    0.8994   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6494    1.5870   -1.8220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0304    2.8624   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6125    3.9489   -2.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9055    5.1442   -2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6688    5.2504   -2.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    4.1231   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7707    2.9297   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    1.5663   -1.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7083    0.9584   -2.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    1.6214   -2.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.5637   -0.8415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.9052   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -0.5771   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.4897   -1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.4414   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.1197   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -1.0126   -0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2563   -2.1671   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   -3.4474   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -4.5386   -1.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    0.3374   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3053    0.6265   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984    1.2822   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182    1.4933   -0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2593    1.7046   -2.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    2.3414   -3.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.2464    0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    0.3127    1.6528 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.7538    2.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2855   -1.2554    3.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -2.4494    4.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7617   -3.0968    3.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -2.5534    2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185   -1.3775    2.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -0.4392    1.4801 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6638    0.3704    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -0.6543    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -1.5438    1.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -1.7074    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329   -0.7757    0.6515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9191   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.0523    0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0332    0.2882    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -0.9566    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.5376    4.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7286   -0.6781    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    1.3410   -0.1698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6111   -1.8515   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -1.3334    0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3262   -0.2945   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5651    1.2474   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5873    3.8927   -3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3240    6.0247   -3.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    6.1952   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    4.2584   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248   -0.1254   -2.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.3105   -3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.9563   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222    2.6468   -2.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187    1.1412    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257    1.0898   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.1988   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.5467   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138   -0.9328   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -2.1227   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -2.1941   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -3.5411   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -3.4969    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -5.3348   -1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    0.1512   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    1.1419   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    2.5861   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915    1.6910   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    3.2702   -3.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    1.0008    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1964   -0.7534    3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -2.8684    4.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -4.0485    4.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922   -3.1153    2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2091    0.5903    3.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266    1.2141    1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418   -0.1493    2.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.2364    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -2.6843    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.9468    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    0.2461    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1176   -0.6874    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5259    2.1421    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
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 52100  1  0
  1 54  1  0
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 53101  1  1
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 25 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 46 92  1  6
M  END


  Mrv1533004251510442D          

 53 62  0  0  0  0            999 V2000
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   -1.1114   -5.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5018   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    0.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886   -0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853   -0.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2980   -1.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9173   -1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695   -1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1995   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3597    2.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    2.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    3.2485    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 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
 17 18  1  0  0  0  0
 18 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
 21 25  1  0  0  0  0
  5 25  1  0  0  0  0
 21 26  1  0  0  0  0
 14 26  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 28 48  1  0  0  0  0
 47 49  1  0  0  0  0
 30 49  1  0  0  0  0
 44 49  1  0  0  0  0
 35 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CC(CC4=CC5(CCO)CC(C(=O)OC)=C6NC7=CC=CC=C7C66CCN(C4)C56)=CC(CCO)(C1)C23

> <INCHI_IDENTIFIER>
InChI=1S/C43H48N4O6/c1-52-36(50)28-22-40(13-17-48)20-26(24-46-15-11-42(38(40)46)30-7-3-5-9-32(30)44-34(28)42)19-27-21-41(14-18-49)23-29(37(51)53-2)35-43(12-16-47(25-27)39(41)43)31-8-4-6-10-33(31)45-35/h3-10,20-21,38-39,44-45,48-49H,11-19,22-25H2,1-2H3

> <INCHI_KEY>
FNQCTZIRQSPMCZ-UHFFFAOYSA-N

> <FORMULA>
C43H48N4O6

> <MOLECULAR_WEIGHT>
716.879

> <EXACT_MASS>
716.357385282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
79.42312238630227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
1.880705694333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.349678308322417

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.758672383333852

> <JCHEM_PKA_STRONGEST_BASIC>
9.55116118619498

> <JCHEM_POLAR_SURFACE_AREA>
123.60000000000001

> <JCHEM_REFRACTIVITY>
208.51379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       5.285 -10.534   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.089  -9.564   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.651 -10.114   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.408 -11.635   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.455  -9.144   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.017  -9.694   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.537 -11.131   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.075 -11.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.165 -12.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.652 -11.737   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.049 -10.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.959  -9.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.472  -9.561   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.179  -8.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.701  -8.963   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.398  -7.590   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.133  -6.233   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.890  -4.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.452  -4.162   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.744  -5.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.502  -6.653   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.940  -6.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.182  -4.582   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.621  -4.031   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.697  -7.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.937  -7.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.209  -2.641   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.229  -2.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.472  -0.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.910  -0.019   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.714   0.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.276   0.401   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.920   1.371   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.152   1.502   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.591   2.052   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.786   1.082   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.308   1.321   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.005  -0.052   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.493  -0.452   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.890  -1.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.799  -3.028   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.312  -2.628   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.915  -1.140   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.544  -0.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.512  -1.637   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.672  -2.928   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       3.863  -2.510   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       2.425  -3.061   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.106  -0.990   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.833   3.573   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.271   4.123   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.637   4.543   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.880   6.064   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25   26                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   21    5                                                       
CONECT   26   21   14   17                                                  
CONECT   27   19   28                                                       
CONECT   28   27   29   48                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34   49                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   36   45   49                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   28                                                       
CONECT   49   47   30   44                                                  
CONECT   50   35   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  124    0
END

View in JSmol

Synonyms

Value	Source
Methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4,6,9,13-pentaene-10-carboxylic acid	Generator
Methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylic acid	Generator

Chemical Formula

C₄₃H₄₈N₄O₆

Average Mass

716.8790 Da

Monoisotopic Mass

716.35739 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3C22CCN3CC(CC4=CC5(CCO)CC(C(=O)OC)=C6NC7=CC=CC=C7C66CCN(C4)C56)=CC(CCO)(C1)C23

InChI Identifier

InChI=1S/C43H48N4O6/c1-52-36(50)28-22-40(13-17-48)20-26(24-46-15-11-42(38(40)46)30-7-3-5-9-32(30)44-34(28)42)19-27-21-41(14-18-49)23-29(37(51)53-2)35-43(12-16-47(25-27)39(41)43)31-8-4-6-10-33(31)45-35/h3-10,20-21,38-39,44-45,48-49H,11-19,22-25H2,1-2H3

InChI Key

FNQCTZIRQSPMCZ-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
Voacanga grandifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as plumeran-type alkaloids. These are alkaloids with a structure based on the plumeran skeleton. Plumeran is a pentacyclic compound that consists of a pyrrolidine ring shed to the quinoline moiety of pyrido[3,2-c]carbazole ring system.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Plumeran-type alkaloids

Sub Class

Not Available

Direct Parent

Plumeran-type alkaloids

Alternative Parents

Substituents

Plumeran-type alkaloid
Carbazole
Indole or derivatives
Dihydroindole
Secondary aliphatic/aromatic amine
Aralkylamine
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous amide
Methyl ester
Pyrrolidine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Secondary amine
Enamine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Amine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.35	ALOGPS
logP	1.88	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	208.51 m³·mol⁻¹	ChemAxon
Polarizability	79.42 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

3D MOL for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

3D SDF for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

3D-SDF for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

PDB for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

3D PDB for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

SMILES for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

INCHI for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)

Structure for NP0305901 (methyl 12-(2-hydroxyethyl)-14-{[12-(2-hydroxyethyl)-10-(methoxycarbonyl)-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaen-14-yl]methyl}-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2,4,6,9,13-pentaene-10-carboxylate)