NP-MRD: Showing NP-Card for methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate (NP0237486)

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Record Information

Version

2.0

Created at

2022-09-06 20:38:25 UTC

Updated at

2022-09-06 20:38:25 UTC

NP-MRD ID

NP0237486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate

Description

96935-25-0 Belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond. methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate is found in Kopsia pauciflora. 96935-25-0 Is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506382D          

 47 57  0  0  0  0            999 V2000
    5.0677    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -2.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -0.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -5.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -5.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -5.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -4.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -3.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.5139    0.0000 O   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  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
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 18 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
 33 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
 28 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 35 44  1  0  0  0  0
 39 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

 95105  0  0  0  0  0  0  0  0999 V2000
    8.1343    2.4248    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3237    1.2582    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    1.3302    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    2.4280    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    0.1396    0.9083 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2006   -0.5671   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326   -1.3994   -0.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0581   -2.3304   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.4702   -3.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.3437   -3.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -0.0561   -2.0776 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2513    1.3914   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833    1.7732   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    0.5703    0.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4945    0.7683    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1507    0.6489    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    0.9177    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.8104    1.3111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5299    1.6792    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    1.3416   -0.6607 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8067    2.2128   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8462    3.6856   -1.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8331    1.8565   -2.7579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668    1.4691    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    1.0209   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0585   -0.3378   -1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -0.5428   -1.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -1.9347   -2.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -2.8560   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -2.2166    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3927   -0.9221    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -0.5190    1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -1.5783    1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3566   -3.0149    3.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4987   -3.8675    2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -2.6608    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -0.0988   -1.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4105    1.3199    2.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.4541    3.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    1.1714    2.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250    1.2209    2.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.2512    1.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2747   -1.1500    1.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -2.1559    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -0.5761   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1927    2.0844    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    2.9500    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225    3.0653    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.6162    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961    0.1216   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9547   -2.9731   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -2.9558   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3084   -1.0788   -2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -2.1605   -3.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564    0.5886   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -0.5608   -4.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968    1.6731   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.9103   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4934    2.6851   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7931    1.3173    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5534    4.1707   -2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2950    2.7027   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093    0.7680    1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 47 95  1  1
 16 64  1  0
 40 88  1  0
 41 89  1  0
 43 90  1  0
 45 91  1  0
 45 92  1  0
 46 93  1  0
 46 94  1  0
 18 65  1  1
 19 66  1  0
 19 67  1  0
 24 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 39 87  1  6
 34 83  1  0
 35 84  1  0
 36 85  1  0
 37 86  1  0
 21 68  1  6
 22 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
M  END


  Mrv1533004241506382D          

 47 57  0  0  0  0            999 V2000
    5.0677    2.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    1.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813    1.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1255   -0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206   -1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -2.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770   -2.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3552   -2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4143   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729   -1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460   -2.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0128   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -0.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -0.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -0.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -3.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964   -4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882   -5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136   -6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804   -5.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3058   -5.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -5.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140   -4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -4.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -3.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644   -3.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -4.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -4.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124   -3.5139    0.0000 O   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  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
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 18 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
 33 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
 28 37  1  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 35 44  1  0  0  0  0
 39 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0237486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1CC23CCCN4CCC5(C24)C2=CC(=CC=C2NC15CC3)C1CC2(CCCN3CCC4=C(C23)N1C1=CC=CC=C41)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-30-28(21-25)39-16-20-43-18-5-12-37(36(39)43)14-15-40(39,41-30)29(22-37)35(46)47-2/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3

> <INCHI_KEY>
NKQJSTGACVZXMS-UHFFFAOYSA-N

> <FORMULA>
C40H48N4O3

> <MOLECULAR_WEIGHT>
632.849

> <EXACT_MASS>
632.372641422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92400260539502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.609931381666666

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.097693857839786

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.901794211384317

> <JCHEM_PKA_STRONGEST_BASIC>
10.160111311799191

> <JCHEM_POLAR_SURFACE_AREA>
69.97

> <JCHEM_REFRACTIVITY>
184.17609999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.460   4.400   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.833   2.906   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.726   1.836   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.245   2.259   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.099   0.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.793   0.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.434  -1.484   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.963  -2.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.105  -3.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.874  -4.595   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.341  -4.162   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.104  -5.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.130  -3.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.240  -2.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.029  -2.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.649  -2.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.385  -4.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.939  -4.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.757  -3.598   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.021  -2.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.467  -1.550   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.182  -0.156   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.688  -0.654   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.877  -1.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.199  -0.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.675  -6.102   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.857  -7.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.593  -8.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.775  -9.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.511 -11.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.065 -11.641   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.883 -10.654   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.437 -11.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.255 -10.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.519  -8.679   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.965  -8.149   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.147  -9.136   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       3.229  -6.632   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.427  -6.189   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.749  -4.807   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.788  -4.703   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.646  -5.981   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.968  -7.364   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.569  -7.468   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.039  -8.076   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.221  -9.064   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.303  -6.559   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15   25                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   23                                             
CONECT   15   14    7   11                                                  
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22    5   14   24                                             
CONECT   24   23   25                                                       
CONECT   25   24    7                                                       
CONECT   26   18   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37   45                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   28   32                                                  
CONECT   38   36   26   39                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   35   39                                                  
CONECT   45   28   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  114    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3(8),4,6-triene-18-carboxylic acid	Generator
Methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0,.0,.0,]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1,.0,.0,.0,]henicosa-3(8),4,6-triene-18-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₈N₄O₃

Average Mass

632.8490 Da

Monoisotopic Mass

632.37264 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1CC23CCCN4CCC5(C24)C2=CC(=CC=C2NC15CC3)C1CC2(CCCN3CCC4=C(C23)N1C1=CC=CC=C41)C(C)O

InChI Identifier

InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-30-28(21-25)39-16-20-43-18-5-12-37(36(39)43)14-15-40(39,41-30)29(22-37)35(46)47-2/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3

InChI Key

NKQJSTGACVZXMS-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
Kopsia pauciflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspidofractine alkaloids. These are alkaloids with a structure that is based on the hexacyclic aspidofractine core. These compounds are related to the Aspidosperma group by formation of a C-2 to C-18 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aspidofractine alkaloids

Sub Class

Not Available

Direct Parent

Aspidofractine alkaloids

Alternative Parents

Substituents

Aspidofractine skeleton
Eburna alkaloid
Aspidosperma alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Carbazole
Beta-carboline
Pyridoindole
Azaspirodecane
Naphthyridine
3-alkylindole
Diazanaphthalene
Quinolidine
Indole
Indole or derivatives
Indolizidine
Dihydroindole
Aralkylamine
Secondary aliphatic/aromatic amine
Piperidine
N-alkylpyrrolidine
Benzenoid
1,3-aminoalcohol
Heteroaromatic compound
Methyl ester
Pyrrole
Pyrrolidine
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	4.8	ALOGPS
logP	4.61	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.9	ChemAxon
pKa (Strongest Basic)	10.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	184.18 m³·mol⁻¹	ChemAxon
Polarizability	70.92 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

180723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate (NP0237486)

MOL for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

3D MOL for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

3D SDF for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

3D-SDF for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

PDB for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

3D PDB for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

SMILES for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

INCHI for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

Structure for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)

3D Structure for NP0237486 (methyl 6-[15-(1-hydroxyethyl)-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.1⁹,¹².0¹,⁹.0³,⁸.0¹⁶,²¹]henicosa-3,5,7-triene-18-carboxylate)