NP-MRD: Showing NP-Card for 1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate (NP0256974)

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Record Information

Version

2.0

Created at

2022-09-07 21:58:18 UTC

Updated at

2022-09-07 21:58:18 UTC

NP-MRD ID

NP0256974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

Description

CHEMBL4520387 belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on CHEMBL4520387.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223582D          

 54 60  0  0  0  0            999 V2000
    7.2522    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5223    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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 13 14  2  3
 14 15  1  0
 14 16  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 10 11  2  0
 11  3  1  0
  7  6  1  0
 42 34  1  0
 52 45  1  0
 25 27  1  0
 12  8  1  0
 24 20  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  5 59  1  0
  9 60  1  0
 30 80  1  6
 35 81  1  0
 37 82  1  0
 38 83  1  0
 41 84  1  0
 41 85  1  0
 41 86  1  0
 47 87  1  0
 48 88  1  0
 50 89  1  0
 50 90  1  0
 50 91  1  0
 51 92  1  0
 54 93  1  0
 54 94  1  0
 54 95  1  0
 29 77  1  0
 29 78  1  0
 29 79  1  0
 12 62  1  6
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 20 70  1  6
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 11 61  1  0
M  END


  Mrv1652309072223582D          

 54 60  0  0  0  0            999 V2000
    7.2522    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8086    1.4504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3360    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5409    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.8192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    1.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859    2.9648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091    1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991    2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    3.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    2.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435    4.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658    5.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203    5.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    4.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5466    5.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6689    6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    3.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    2.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    5.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598    5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6053    4.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830    3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7153    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    2.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(NC3=C2C(OC(=O)C2=CC(O)=CC(OC)=C2C(=O)C2=C(O)C=C(C)C=C2OC)C2(OC)N(C3C=C(C)C)C(=O)C3CCCN3C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3

> <INCHI_KEY>
JFCHGIIEFAWEJI-UHFFFAOYSA-N

> <FORMULA>
C40H41N3O11

> <MOLECULAR_WEIGHT>
739.778

> <EXACT_MASS>
739.274109152

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.93130786877484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

> <JCHEM_LOGP>
5.995198961666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.78579340652512

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1142199452131445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047716753873612

> <JCHEM_POLAR_SURFACE_AREA>
177.16

> <JCHEM_REFRACTIVITY>
196.3978

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

> <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  C   UNK     0      13.537   4.006   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.709   2.707   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.171   2.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.460   4.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.922   4.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.094   2.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.575   2.657   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.347   1.134   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.725   0.446   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.805   1.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.343   1.477   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.914   0.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.686  -0.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.890  -1.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.662  -3.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.324  -1.348   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.709   1.529   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.276   0.965   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.048  -0.558   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.071   1.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.448   1.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.159   3.037   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.079   4.135   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.299   3.447   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.732   4.011   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.960   5.534   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.937   3.052   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.165   4.575   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.754   6.059   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.370   3.616   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.598   5.139   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.031   5.703   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.236   4.744   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.259   7.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.055   8.185   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.283   9.708   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.078  10.667   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.716  10.272   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.921   9.313   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.354   9.877   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.582  11.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.693   7.790   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.897   6.831   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.669   5.308   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.330   7.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.559   8.918   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.148  10.402   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.992   9.482   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.197   8.522   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.630   9.086   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.968   6.999   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.535   6.436   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.307   4.913   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.118   3.933   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10    3                                                       
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17   28   30                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27    7   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   34   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   45   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₁N₃O₁₁

Average Mass

739.7780 Da

Monoisotopic Mass

739.27411 Da

IUPAC Name

1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(NC3=C2C(OC(=O)C2=CC(O)=CC(OC)=C2C(=O)C2=C(O)C=C(C)C=C2OC)C2(OC)N(C3C=C(C)C)C(=O)C3CCCN3C2=O)=C1

InChI Identifier

InChI=1S/C40H41N3O11/c1-19(2)13-27-34-32(23-11-10-22(50-4)18-25(23)41-34)36(40(53-7)39(49)42-12-8-9-26(42)37(47)43(27)40)54-38(48)24-16-21(44)17-30(52-6)31(24)35(46)33-28(45)14-20(3)15-29(33)51-5/h10-11,13-18,26-27,36,41,44-45H,8-9,12H2,1-7H3

InChI Key

JFCHGIIEFAWEJI-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
Aspergillus fumigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Pyridoindole
Diphenylmethane
Beta-carboline
M-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
3-alkylindole
Methoxyphenol
Benzoate ester
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
2,5-dioxopiperazine
Aryl ketone
Phenol ether
M-cresol
Dioxopiperazine
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
Toluene
Phenol
Alkyl aryl ether
Piperazine
1,4-diazinane
Heteroaromatic compound
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6	ChemAxon
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	177.16 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	196.4 m³·mol⁻¹	ChemAxon
Polarizability	75.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

155542035

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate (NP0256974)

MOL for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

3D MOL for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

3D SDF for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

3D-SDF for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

PDB for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

3D PDB for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

SMILES for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

INCHI for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

Structure for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)

3D Structure for NP0256974 (1,7-dimethoxy-12-(2-methylprop-1-en-1-yl)-14,20-dioxo-10,13,19-triazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁵,¹⁹]icosa-3(11),4,6,8-tetraen-2-yl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate)