NP-MRD: Showing NP-Card for 4-benzyl-9-{3-[(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 (NP0246949)

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Record Information

Version

2.0

Created at

2022-09-07 08:35:05 UTC

Updated at

2022-09-07 08:35:05 UTC

NP-MRD ID

NP0246949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-benzyl-9-{3-[(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

Description

Asperazine 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. 4-benzyl-9-{3-[(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 is found in Pseudopestalotiopsis theae. Asperazine is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521382D          

 50 58  0  0  0  0            999 V2000
   -0.2540    3.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    4.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    2.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2230    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8773    5.4427    0.0000 C   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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 14  1  0  0  0  0
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 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

 86 94  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161521382D          

 50 58  0  0  0  0            999 V2000
   -0.2540    3.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    4.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816    4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844    3.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    2.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    2.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9143    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    0.1418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9504   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2230    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8471    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6918   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    5.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584    5.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    5.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    5.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    4.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    4.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348    4.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    5.4427    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 15 26  1  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  2  0  0  0  0
  4 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C1NC(CC2=CC=CC=C2)C(=O)N2C1CC1(C2NC2=CC=CC=C12)C1=C2NC=C(CC3NC(=O)C(CC4=CC=CC=C4)NC3=O)C2=CC=C1

> <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)

> <INCHI_KEY>
AWMBNXCUMNOLQI-UHFFFAOYSA-N

> <FORMULA>
C40H36N6O4

> <MOLECULAR_WEIGHT>
664.766

> <EXACT_MASS>
664.279803663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
68.68697361371632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-benzyl-9-{3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-yl}-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]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>
135.43

> <JCHEM_REFRACTIVITY>
198.28069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-benzyl-9-{3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-yl}-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      -0.474   7.436   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.753   8.366   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.172   7.768   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.400   8.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.819   8.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.011   6.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.360   5.829   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.070   4.317   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.542   4.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.662   2.861   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.127   2.991   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473   4.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.353   5.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.887   5.519   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.316   1.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.440   2.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.789   1.777   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.499   0.265   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.971   0.073   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.848  -0.980   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.499  -0.237   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.044  -0.742   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.121   0.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.169   1.777   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.624   2.282   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.788   1.275   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.664  -0.742   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.374  -2.255   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.119  -0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.284  -1.244   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.738  -0.739   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.028   0.773   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.483   1.279   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.648   0.271   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.358  -1.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.903  -1.746   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.409   1.275   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       8.244   2.282   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.533   3.795   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.208  10.226   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.436  11.156   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       1.789  10.824   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.562   9.894   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.858  10.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.085   9.562   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.893   8.034   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.121   7.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.540   7.702   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.732   9.230   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.504  10.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    6    9                                                  
CONECT   15   10   16   19   26                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   15   21                                                  
CONECT   27   18   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38                                                       
CONECT   38   37   17   39                                                  
CONECT   39   38                                                            
CONECT   40    4   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42    2   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₃₆N₆O₄

Average Mass

664.7660 Da

Monoisotopic Mass

664.27980 Da

IUPAC Name

4-benzyl-9-{3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-yl}-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

Traditional Name

4-benzyl-9-{3-[(5-benzyl-3,6-dioxopiperazin-2-yl)methyl]-1H-indol-7-yl}-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]hexadeca-10,12,14-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

O=C1NC(CC2=CC=CC=C2)C(=O)N2C1CC1(C2NC2=CC=CC=C12)C1=C2NC=C(CC3NC(=O)C(CC4=CC=CC=C4)NC3=O)C2=CC=C1

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)

InChI Key

AWMBNXCUMNOLQI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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	68.69 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72795133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-benzyl-9-{3-[(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 (NP0246949)

MOL for NP0246949 (4-benzyl-9-{3-[(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)

3D MOL for NP0246949 (4-benzyl-9-{3-[(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)

3D SDF for NP0246949 (4-benzyl-9-{3-[(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)

3D-SDF for NP0246949 (4-benzyl-9-{3-[(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)

PDB for NP0246949 (4-benzyl-9-{3-[(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)

3D PDB for NP0246949 (4-benzyl-9-{3-[(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)

SMILES for NP0246949 (4-benzyl-9-{3-[(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)

INCHI for NP0246949 (4-benzyl-9-{3-[(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 for NP0246949 (4-benzyl-9-{3-[(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)

3D Structure for NP0246949 (4-benzyl-9-{3-[(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)