NP-MRD: Showing NP-Card for Asperazine (NP0003905)

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Record Information

Version

1.0

Created at

2020-12-09 01:27:18 UTC

Updated at

2021-07-15 16:47:42 UTC

NP-MRD ID

NP0003905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asperazine

Provided By

NPAtlas

Description

(1R,4R,7S,9R)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-7-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one 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. Asperazine is found in Aspergillus niger and Pseudopestalotiopsis theae. It was first documented in 1997 (PMID: 11671801). Based on a literature review very few articles have been published on (1R,4R,7S,9R)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-3,6-dihydroxy-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-7-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 86 94  0  0  0  0            999 V2000
   -3.9092   -0.9527   -2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.0892   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.5008   -1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    0.0773   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0890   -0.3264    0.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7666    0.2412    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026   -0.3795    2.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    0.1385    3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1052    1.3039    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1737    1.9284    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047    1.3957    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881    1.5221    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718    2.2873    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    2.0604   -0.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.3091   -1.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3497    1.3465   -0.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9760    1.8162    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3877   -1.1127   -1.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4535    0.8468   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7371    1.6659   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    0.9393    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    2.3652    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.2668    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.1812    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.3925    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3096    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6402   -0.3201    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8960    3.2571    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    3.2153    4.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.7457    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4135   -0.7871   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -2.7080   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5295   -5.1051   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8560    2.7689   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    2.6631   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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M  END

     RDKit          3D

 86 94  0  0  0  0  0  0  0  0999 V2000
   -3.9092   -0.9527   -2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.0892   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.5008   -1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    0.0773   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0890   -0.3264    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    0.2412    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026   -0.3795    2.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    0.1385    3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1052    1.3039    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9818    2.3652    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6969    1.6655   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    3.2571    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  9 10  1  0
 10 11  2  0
  4 12  1  0
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 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
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 43 81  1  0
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 45 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
M  END


  Mrv1652307012117493D          

 86 94  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 21 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 15  2  1  0  0  0  0
 50 17  1  0  0  0  0
 11  6  1  0  0  0  0
 50 20  1  0  0  0  0
 39 22  1  0  0  0  0
 46 41  1  0  0  0  0
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 38 24  1  0  0  0  0
 35 30  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  1  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  6  0  0  0
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 16 63  1  0  0  0  0
 18 64  1  0  0  0  0
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 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  6  0  0  0
 27 69  1  0  0  0  0
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 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
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 33 75  1  0  0  0  0
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 39 78  1  6  0  0  0
 40 79  1  0  0  0  0
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 44 82  1  0  0  0  0
 45 83  1  0  0  0  0
 47 84  1  0  0  0  0
 48 85  1  0  0  0  0
 49 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C(=C12)[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)/t30-,31+,32-,33+,39-,40-/m1/s1

> <INCHI_KEY>
AWMBNXCUMNOLQI-JQLKQZRRSA-N

> <FORMULA>
C40H36N6O4

> <MOLECULAR_WEIGHT>
664.766

> <EXACT_MASS>
664.279803663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.25972283694131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.8587977443333332

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.358523016688851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.741513120548808

> <JCHEM_PKA_STRONGEST_BASIC>
1.7255688819541688

> <JCHEM_POLAR_SURFACE_AREA>
135.42999999999998

> <JCHEM_REFRACTIVITY>
198.28069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,7S,9R)-4-benzyl-9-(3-{[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-7-yl)-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

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0      -3.909  -0.953  -2.024  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.693  -0.089  -1.504  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.008  -0.501  -1.192  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.650   0.077  -0.020  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.089  -0.326   0.070  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.767   0.241   1.237  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.703  -0.380   2.461  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.364   0.139   3.577  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.105   1.304   3.459  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.174   1.928   2.240  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.505   1.396   1.133  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.388   1.522   0.002  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.972   2.287   0.820  0.00  0.00           O+0
HETATM   14  N   UNK     0      -5.439   2.060  -0.940  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.224   1.309  -1.239  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.350   1.347  -0.003  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.147   0.482  -0.159  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.989  -0.765   0.397  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.790  -1.256   0.042  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.158  -0.353  -0.736  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.078  -0.278  -1.380  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.013  -1.381  -1.311  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.489  -1.488   0.168  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.233  -0.143   0.232  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.060   0.007   1.423  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.688  -0.512   2.503  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.272   0.732   1.356  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.088   0.660   0.186  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.067   1.799   0.019  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.976   1.816   1.180  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.754   2.604   2.282  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.625   2.588   3.375  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.729   1.773   3.358  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.971   0.970   2.256  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.094   1.003   1.184  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.225   0.516  -1.020  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.572   1.079  -2.116  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.033  -0.229  -0.978  0.00  0.00           N+0
HETATM   39  C   UNK     0       3.388  -1.113  -1.910  0.00  0.00           C+0
HETATM   40  N   UNK     0       3.927  -2.478  -1.798  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.821  -3.346  -2.125  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.791  -4.607  -2.647  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.617  -5.256  -2.933  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.418  -4.629  -2.692  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.463  -3.346  -2.160  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.619  -2.670  -1.862  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.454   0.847  -2.123  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.580   1.899  -2.220  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.645   1.856  -1.599  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.998   0.739  -0.868  0.00  0.00           C+0
HETATM   51  H   UNK     0      -6.523  -1.198  -1.773  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.121  -0.337   0.882  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.591  -0.082  -0.892  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.106  -1.432   0.187  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.128  -1.294   2.578  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.333  -0.324   4.551  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.629   1.722   4.324  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.754   2.837   2.160  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.594   1.924   0.187  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.677   2.980  -1.364  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.737   1.666  -2.147  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.945   0.939   0.835  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.982   2.365   0.201  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.735  -1.267   1.029  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.390  -2.181   0.303  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.686  -1.393   0.881  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.190  -2.310   0.297  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.476   0.657   0.154  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.584   1.329   2.177  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.640  -0.320   0.260  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.539   2.776  -0.094  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.697   1.666  -0.881  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.896   3.257   2.301  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.440   3.215   4.242  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.423   1.746   4.205  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.852   0.340   2.278  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.281   0.384   0.334  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.414  -0.787  -2.925  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.889  -2.708  -1.540  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.750  -5.116  -2.842  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.634  -6.249  -3.342  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.530  -5.105  -2.904  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.517  -2.897  -2.009  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.421   0.880  -2.608  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.856   2.769  -2.789  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.354   2.663  -1.654  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   51                                                  
CONECT    4    3    5   12   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   55                                                  
CONECT    8    7    9   56                                                  
CONECT    9    8   10   57                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10    6   59                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   60                                                  
CONECT   15   14   16    2   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   16   18   50                                                  
CONECT   18   17   19   64                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23   39   46                                             
CONECT   23   22   24   66   67                                             
CONECT   24   23   25   38   68                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   69                                                  
CONECT   28   27   29   36   70                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   33   74                                                  
CONECT   33   32   34   75                                                  
CONECT   34   33   35   76                                                  
CONECT   35   34   30   77                                                  
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   24                                                  
CONECT   39   38   40   22   78                                             
CONECT   40   39   41   79                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   80                                                  
CONECT   43   42   44   81                                                  
CONECT   44   43   45   82                                                  
CONECT   45   44   46   83                                                  
CONECT   46   45   41   22                                                  
CONECT   47   21   48   84                                                  
CONECT   48   47   49   85                                                  
CONECT   49   48   50   86                                                  
CONECT   50   49   17   20                                                  
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   42                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
CONECT   83   45                                                            
CONECT   84   47                                                            
CONECT   85   48                                                            
CONECT   86   49                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

RDKit          3D

86 94  0  0  0  0  0  0  0  0999 V2000
   -3.9092   -0.9527   -2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927   -0.0892   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0084   -0.5008   -1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6496    0.0773   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0890   -0.3264    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7666    0.2412    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7026   -0.3795    2.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3642    0.1385    3.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1052    1.3039    3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1737    1.9284    2.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5047    1.3957    1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3881    1.5221    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9718    2.2873    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    2.0604   -0.9397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.3091   -1.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3497    1.3465   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    0.4820   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.7646    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -1.2557    0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -0.3533   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -0.2775   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -1.3807   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4887   -1.4878    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.1428    0.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0596    0.0065    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.5120    2.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    0.7324    1.3560 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    0.6601    0.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0666    1.7988    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9760    1.8162    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7540    2.6040    2.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6251    2.5881    3.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    1.7727    3.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9713    0.9704    2.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0940    1.0026    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    0.5163   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    1.0792   -2.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.2288   -0.9781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877   -1.1127   -1.9103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9270   -2.4784   -1.7984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -3.3456   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906   -4.6073   -2.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -5.2556   -2.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -4.6291   -2.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -3.3456   -2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -2.6696   -1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.8468   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.8991   -2.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6446    1.8559   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984    0.7385   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5227   -1.1984   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -0.3369    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5906   -0.0820   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1063   -1.4317    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1283   -1.2935    2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3334   -0.3241    4.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6290    1.7216    4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7542    2.8366    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5936    1.9238    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767    2.9804   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7371    1.6659   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446    0.9393    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    2.3652    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.2668    1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -2.1812    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.3925    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -2.3096    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.6574    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    1.3291    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402   -0.3201    0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    2.7755   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969    1.6655   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    3.2571    2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    3.2153    4.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.7457    4.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518    0.3399    2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.3837    0.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -0.7871   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -2.7080   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -5.1156   -2.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -6.2491   -3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -5.1051   -2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -2.8966   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.8795   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560    2.7689   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3539    2.6631   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
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 27 28  1  0
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 33 34  1  0
 34 35  2  0
 28 36  1  0
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 38 39  1  0
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 41 42  2  0
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 43 44  2  0
 44 45  1  0
 45 46  2  0
 21 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 15  2  1  0
 50 17  1  0
 11  6  1  0
 50 20  1  0
 39 22  1  0
 46 41  1  0
 46 22  1  0
 38 24  1  0
 35 30  1  0
  3 51  1  0
  4 52  1  1
  5 53  1  0
  5 54  1  0
  7 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 14 60  1  0
 15 61  1  6
 16 62  1  0
 16 63  1  0
 18 64  1  0
 19 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 29 72  1  0
 31 73  1  0
 32 74  1  0
 33 75  1  0
 34 76  1  0
 35 77  1  0
 39 78  1  6
 40 79  1  0
 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 47 84  1  0
 48 85  1  0
 49 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆N₆O₄

Average Mass

664.7660 Da

Monoisotopic Mass

664.27980 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

O=C1N[C@H](CC2=CC=CC=C2)C(=O)N2[C@H]1C[C@]1([C@@H]2NC2=CC=CC=C12)C1=CC=CC2=C1NC=C2C[C@@H]1NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)/t30-,31+,32-,33+,39-,40-/m1/s1

InChI Key

AWMBNXCUMNOLQI-JQLKQZRRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Aspergillus niger	NPAtlas	11671801
Pseudopestalotiopsis theae	LOTUS Database	35616633

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
3-alkylindole
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrolidine
Pyrrole
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen 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
logP	4.13	ALOGPS
logP	3.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	1.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.28 m³·mol⁻¹	ChemAxon
Polarizability	73.26 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA014021

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9483325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11308351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Varoglu M, Corbett TH, Valeriote FA, Crews P: Asperazine, a Selective Cytotoxic Alkaloid from a Sponge-Derived Culture of Aspergillus niger. J Org Chem. 1997 Oct 17;62(21):7078-7079. doi: 10.1021/jo970568z. [PubMed:11671801 ]

Showing NP-Card for Asperazine (NP0003905)

MOL for NP0003905 (Asperazine)

3D MOL for NP0003905 (Asperazine)

3D SDF for NP0003905 (Asperazine)

3D-SDF for NP0003905 (Asperazine)

PDB for NP0003905 (Asperazine)

3D PDB for NP0003905 (Asperazine)

SMILES for NP0003905 (Asperazine)

INCHI for NP0003905 (Asperazine)

Structure for NP0003905 (Asperazine)

3D Structure for NP0003905 (Asperazine)