NP-MRD: Showing NP-Card for (1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione (NP0200579)

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Record Information

Version

2.0

Created at

2022-09-04 19:27:25 UTC

Updated at

2022-09-04 19:27:25 UTC

NP-MRD ID

NP0200579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

Description

Ditryptophenaline belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. (1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione was first documented in 2016 (PMID: 27548127). Ditryptophenaline is a moderately basic compound (based on its pKa) (PMID: 30635379) (PMID: 30638296) (PMID: 29780540) (PMID: 26969313).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307082022442D          

 58 67  0  0  1  0            999 V2000
    2.0192   -1.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -0.6738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7204   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -2.6538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -1.0656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2737   -1.6997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0677   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -2.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -2.4141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192    0.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4365   -1.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4076   -0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650   -1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899   -0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510   -1.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3222    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9056    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0563    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3736   -1.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.4361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5804    0.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    0.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0391    0.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7863   -1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    2.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    1.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  2  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  9 17  1  1  0  0  0
  2 18  1  6  0  0  0
  2  1  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 29  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 44  2  0  0  0  0
 37 45  1  6  0  0  0
 41 47  1  0  0  0  0
 40 48  1  6  0  0  0
 38 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 51 56  2  0  0  0  0
 40 57  1  0  0  0  0
 47 58  1  1  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 57  1  6  0  0  0
  8  7  1  6  0  0  0
M  END

     RDKit          3D

 92101  0  0  0  0  0  0  0  0999 V2000
    3.7019    2.5174   -3.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2839    1.6907   -2.7594 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846    0.9321   -2.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    1.2562   -3.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -0.2009   -1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4302   -0.4297   -1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259   -1.3355   -0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5831   -1.5040    0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0655   -0.1887    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -0.6028    1.6054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2689    0.6107    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    1.6492    2.4493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    0.6239    1.5925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    1.3398    2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1391   -0.0826    0.4371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1796    0.8153   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007    2.0397   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3484    2.0312   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449    3.1383   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5444    4.2817   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1947    4.2994    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    3.1838   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002   -1.2447    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -2.1899   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9399   -1.2951    0.4217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.9370   -0.1915 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3353   -4.7698    2.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -4.8209    3.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2492   -2.6441    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -2.5630    1.5839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -2.6162   -0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -3.5802   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -4.6955   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -4.9135   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -3.9705   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.8368   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -1.7638    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -0.6649    0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3720    0.2185   -0.4952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    1.3499   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    2.0054    0.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    1.6095   -1.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0785    2.7281   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.7170   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.0372   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2038    2.0633    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985    2.7560    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8276    3.4431    1.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4124   -1.2885    2.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    2.3541    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8150    0.7998    3.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    1.3756    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814   -0.4486    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    1.1431   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    0.2994   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163    1.1162   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2058    3.1798   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1094    5.1812    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7188    5.2078    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    3.1855    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -1.7564   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -4.0327   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9576   -5.6219    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2164   -3.3939   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439   -5.4163   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -5.8049   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4214   -1.7878    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671   -0.1783    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4720    3.6807   -1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1566    1.5441    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635    2.7672    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    3.9995    2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    3.9878    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  7  6  1  6
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 26 73  1  6
 27 74  1  0
 29 75  1  0
 30 76  1  0
 31 77  1  0
 32 78  1  0
M  END


  Mrv1652307082022442D          

 58 67  0  0  1  0            999 V2000
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    0.8130   -1.0656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0677   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -2.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6467   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9056    0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1124    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.4853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3736   -1.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.4361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5804    0.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    0.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    0.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0391    0.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7863   -1.0816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7702   -1.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0835    2.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    1.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  2  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  9 17  1  1  0  0  0
  2 18  1  6  0  0  0
  2  1  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 29  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 44  2  0  0  0  0
 37 45  1  6  0  0  0
 41 47  1  0  0  0  0
 40 48  1  6  0  0  0
 38 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 50 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 51 56  2  0  0  0  0
 40 57  1  0  0  0  0
 47 58  1  1  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 57  1  6  0  0  0
  8  7  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0200579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)[C@@]12C[C@]3([H])N(C(=O)[C@]([H])(CC4=CC=CC=C4)N(C)C3=O)[C@]1([H])NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C42H40N6O4/c1-45-31(21-25-13-5-3-6-14-25)37(51)47-33(35(45)49)23-41(27-17-9-11-19-29(27)43-39(41)47)42-24-34-36(50)46(2)32(22-26-15-7-4-8-16-26)38(52)48(34)40(42)44-30-20-12-10-18-28(30)42/h3-20,31-34,39-40,43-44H,21-24H2,1-2H3/t31-,32-,33-,34-,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
IQIGYVQQRKFGLN-HSYVCWSSSA-N

> <FORMULA>
C42H40N6O4

> <MOLECULAR_WEIGHT>
692.82

> <EXACT_MASS>
692.311103792

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.00740800067146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.814214606666665

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.154149359989104

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.154149359989104

> <JCHEM_PKA_STRONGEST_BASIC>
2.391347650483036

> <JCHEM_POLAR_SURFACE_AREA>
105.30000000000001

> <JCHEM_REFRACTIVITY>
196.44920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JUL-20         0                                  
HETATM    1  N   UNK     0       3.769  -2.721   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.769  -1.258   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.078  -3.491   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.001  -0.488   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.078  -4.954   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.001   0.975   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.378  -0.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.518  -1.989   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.378  -3.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.126  -2.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.126  -3.904   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.518  -4.356   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.207  -1.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.541  -2.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.541  -3.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.207  -4.674   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       3.148  -4.506   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.769   0.282   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       6.415  -2.749   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.361  -1.210   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.775  -3.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.134  -2.608   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.128  -1.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.667  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.471  -3.373   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.801  -2.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.795  -1.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.458  -0.293   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       7.748  -1.979   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0     -11.061   3.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.801   1.685   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.024   0.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.438   0.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.698   1.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.543   3.081   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.661  -0.838   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.075  -0.906   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -6.297  -2.210   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.779  -2.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.039  -0.814   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.817   0.490   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -6.335   0.444   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.180   1.786   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.069  -3.432   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      -7.920   0.436   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0      -2.382   1.087   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.806   1.692   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      -3.335  -2.019   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      -7.038  -3.561   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.401   2.280   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.164   3.626   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -3.671   3.234   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       0.139   2.268   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.919   3.595   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.156   4.942   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.384   4.954   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.518  -0.454   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0      -5.140   2.463   0.000  0.00  0.00           H+0
CONECT    1    3    9    2                                                  
CONECT    2    4    7   18    1                                             
CONECT    3    1    5   19                                                  
CONECT    4    6    2   20                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    9   10   46    7                                             
CONECT    9    8    1   12   17                                             
CONECT   10    8   11   13                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11    9                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9                                                            
CONECT   18    2                                                            
CONECT   19    3   20   21   29                                             
CONECT   20    4   19   24                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   28                                                       
CONECT   24   20                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19                                                            
CONECT   30   31   35                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   42   45                                             
CONECT   38   37   39   49                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   48   57                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   37                                                            
CONECT   46   50    8   47   57                                             
CONECT   47   41   52   58   46                                             
CONECT   48   40                                                            
CONECT   49   38                                                            
CONECT   50   46   51   53                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   47                                                       
CONECT   53   50   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   40   46                                                       
CONECT   58   47                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₀N₆O₄

Average Mass

692.8200 Da

Monoisotopic Mass

692.31110 Da

IUPAC Name

(1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3(C4=CC=CC=C4N[C@@]3([H])N1C(=O)[C@]([H])(CC1=CC=CC=C1)N(C)C2=O)[C@@]12C[C@]3([H])N(C(=O)[C@]([H])(CC4=CC=CC=C4)N(C)C3=O)[C@]1([H])NC1=CC=CC=C21

InChI Identifier

InChI=1S/C42H40N6O4/c1-45-31(21-25-13-5-3-6-14-25)37(51)47-33(35(45)49)23-41(27-17-9-11-19-29(27)43-39(41)47)42-24-34-36(50)46(2)32(22-26-15-7-4-8-16-26)38(52)48(34)40(42)44-30-20-12-10-18-28(30)42/h3-20,31-34,39-40,43-44H,21-24H2,1-2H3/t31-,32-,33-,34-,39-,40-,41+,42+/m0/s1

InChI Key

IQIGYVQQRKFGLN-HSYVCWSSSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen 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	4.29	ALOGPS
logP	3.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	2.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	196.45 m³·mol⁻¹	ChemAxon
Polarizability	71.01 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	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

9620250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11445389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lohmar JM, Puel O, Cary JW, Calvo AM: The Aspergillus flavus rtfA Gene Regulates Plant and Animal Pathogenesis and Secondary Metabolism. Appl Environ Microbiol. 2019 Mar 6;85(6). pii: AEM.02446-18. doi: 10.1128/AEM.02446-18. Print 2019 Mar 15. [PubMed:30635379 ]
Wada M, Suzuki H, Kato M, Oikawa H, Tsubouchi A, Oguri H: Stereodivergent Synthesis of Bispyrrolidinoindoline Alkaloidal Scaffolds and Generation of a Lead Candidate with Stereospecific Antiproliferative Activity. Chembiochem. 2019 May 15;20(10):1273-1281. doi: 10.1002/cbic.201800815. Epub 2019 Mar 28. [PubMed:30638296 ]
de Mattos-Shipley KMJ, Greco C, Heard DM, Hough G, Mulholland NP, Vincent JL, Micklefield J, Simpson TJ, Willis CL, Cox RJ, Bailey AM: The cycloaspeptides: uncovering a new model for methylated nonribosomal peptide biosynthesis. Chem Sci. 2018 Apr 10;9(17):4109-4117. doi: 10.1039/c8sc00717a. eCollection 2018 May 7. [PubMed:29780540 ]
Kishimoto S, Sato M, Tsunematsu Y, Watanabe K: Evaluation of Biosynthetic Pathway and Engineered Biosynthesis of Alkaloids. Molecules. 2016 Aug 18;21(8):1078. doi: 10.3390/molecules21081078. [PubMed:27548127 ]
Shen X, Zhou Y, Xi Y, Zhao J, Zhang H: Total Synthesis of Dimeric HPI Alkaloids. Nat Prod Bioprospect. 2016 Apr;6(2):117-39. doi: 10.1007/s13659-016-0092-8. Epub 2016 Mar 11. [PubMed:26969313 ]
LOTUS database [Link]

Showing NP-Card for (1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione (NP0200579)

MOL for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D MOL for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D SDF for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D-SDF for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

PDB for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D PDB for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

SMILES for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

INCHI for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

Structure for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)

3D Structure for NP0200579 ((1s,4s,7s,9s)-4-benzyl-9-[(1s,4s,7s,9s)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione)