NP-MRD: Showing NP-Card for (1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one (NP0256977)

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Record Information

Version

2.0

Created at

2022-09-07 21:58:32 UTC

Updated at

2022-09-07 21:58:32 UTC

NP-MRD ID

NP0256977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one

Description

Win-64821 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. Based on a literature review very few articles have been published on Win-64821.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223582D          

 50 59  0  0  1  0            999 V2000
    1.7133    3.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    2.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1429    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7428    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 16 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 14 50  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072223582D          

 50 59  0  0  1  0            999 V2000
    1.7133    3.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528    2.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    2.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1429    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    2.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    1.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    1.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444    0.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    1.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7428    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    1.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6952    0.8282    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2975    1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    1.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9157    1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192    1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671   -0.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8841   -0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5579    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839   -0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3169   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4876   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -1.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453    0.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4430   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -0.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    2.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951    2.3223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1764    2.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 19 33  1  1  0  0  0
 34 33  1  1  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  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
 36 41  1  0  0  0  0
 17 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  1  0  0  0
 16 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 14 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0256977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=N[C@@H](CC2=CC=CC=C2)C(=O)N2[C@H]1C[C@]1([C@@H]2NC2=CC=CC=C12)[C@]12C[C@@H]3N([C@H]1NC1=CC=CC=C21)C(=O)[C@H](CC1=CC=CC=C1)N=C3O

> <INCHI_IDENTIFIER>
InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
ZEANERNKMXBETI-BJHDJDSNSA-N

> <FORMULA>
C40H36N6O4

> <MOLECULAR_WEIGHT>
664.766

> <EXACT_MASS>
664.279803663

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
70.90236468065929

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <JCHEM_LOGP>
5.006070729333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.765102910354068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.134272048580276

> <JCHEM_PKA_STRONGEST_BASIC>
2.4286501834553675

> <JCHEM_POLAR_SURFACE_AREA>
129.85999999999999

> <JCHEM_REFRACTIVITY>
187.69919999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-5,10,12,14-tetraen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       3.198   6.736   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.899   5.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.443   4.648   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.267   5.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.176   5.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.362   3.624   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.778   3.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.009   3.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.824   5.474   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.407   6.078   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.152   3.136   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.099   2.112   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.203   0.782   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.554   2.617   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.120   1.888   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.244   2.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.898   1.546   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.022   2.598   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.588   1.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.043   2.374   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.169   3.622   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      11.990   1.350   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      11.699  -0.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.850  -1.299   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.318  -0.666   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.543   0.857   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.975   1.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.182   0.468   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.957  -1.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.525  -1.623   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.243  -0.666   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.841  -2.216   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       9.079   0.342   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       7.551   0.151   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.427  -0.901   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.079  -0.157   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.623  -0.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.459   0.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.750   1.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.205   2.364   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.370   1.355   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.772   3.131   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.937   2.123   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.392   2.627   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.683   4.139   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.519   5.147   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.063   4.643   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       6.715   5.387   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       5.591   4.335   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.063   4.144   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    3   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   50                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   42   49                                             
CONECT   17   16   18   34   41                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   19   34                                                  
CONECT   34   33   17   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   17                                                  
CONECT   42   16   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   16   50                                                  
CONECT   50   49    2   14                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆N₆O₄

Average Mass

664.7660 Da

Monoisotopic Mass

664.27980 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1=N[C@@H](CC2=CC=CC=C2)C(=O)N2[C@H]1C[C@]1([C@@H]2NC2=CC=CC=C12)[C@]12C[C@@H]3N([C@H]1NC1=CC=CC=C21)C(=O)[C@H](CC1=CC=CC=C1)N=C3O

InChI Identifier

InChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1

InChI Key

ZEANERNKMXBETI-BJHDJDSNSA-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
Secondary aliphatic/aromatic amine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Amino acid or derivatives
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Secondary amine
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
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

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

139324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one (NP0256977)

MOL for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D MOL for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D SDF for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D-SDF for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

PDB for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D PDB for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

SMILES for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

INCHI for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

Structure for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)

3D Structure for NP0256977 ((1r,4s,7s,9r)-4-benzyl-9-[(1r,4s,7s,9r)-4-benzyl-6-hydroxy-3-oxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-9-yl]-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-5,10,12,14-tetraen-3-one)