NP-MRD: Showing NP-Card for 6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid (NP0163474)

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Record Information

Version

2.0

Created at

2022-09-02 22:07:33 UTC

Updated at

2022-09-02 22:07:33 UTC

NP-MRD ID

NP0163474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid

Description

6,8-Dihydroxy-1-{[3-hydroxy-4-({9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl}methyl)-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl}-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review very few articles have been published on 6,8-dihydroxy-1-{[3-hydroxy-4-({9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl}methyl)-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl}-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200072D          

 52 60  0  0  0  0            999 V2000
   -2.5019   -6.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 27 73  1  0
 41 83  1  1
 40 82  1  0
 38 78  1  0
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 39 81  1  0
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  1 53  1  0
  1 54  1  0
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  4 56  1  0
  8 57  1  0
 10 58  1  0
M  END


  Mrv1652309032200072D          

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   -1.2850    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    2.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.4918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    2.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0730   -1.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9309   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  2  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 26 41  1  0  0  0  0
 24 42  1  0  0  0  0
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 43 44  2  0  0  0  0
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 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
 50 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0163474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(C=C2N=C(O)C(CC3(O)C4NC5(CC5)C(=O)N4C4=CC=CC=C34)N3C(=O)C4=CC=CC=C4N=C23)C2=C(C1C)C(C)=C(O)C(C(O)=O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H35N5O9/c1-16-18(3)52-25(27-26(16)17(2)29(44)28(30(27)45)34(48)49)14-22-31-39-21-10-6-4-8-19(21)33(47)42(31)24(32(46)40-22)15-38(51)20-9-5-7-11-23(20)43-35(38)41-37(12-13-37)36(43)50/h4-11,14,16,18,24-25,35,41,44-45,51H,12-13,15H2,1-3H3,(H,40,46)(H,48,49)

> <INCHI_KEY>
HPHYQZNMDQIWSH-UHFFFAOYSA-N

> <FORMULA>
C38H35N5O9

> <MOLECULAR_WEIGHT>
705.724

> <EXACT_MASS>
705.243477727

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
71.64834812165542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dihydroxy-1-{[3-hydroxy-4-({9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl}methyl)-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl}-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.1425221558981606

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.70856566635725

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.352252174173219

> <JCHEM_PKA_STRONGEST_BASIC>
4.830428830812185

> <JCHEM_POLAR_SURFACE_AREA>
204.82

> <JCHEM_REFRACTIVITY>
188.1462

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-ylmethyl}-6-oxo-4H-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.670 -11.551   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.337 -10.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.003 -11.551   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.003 -13.091   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.669 -10.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.664 -11.551   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.998 -10.781   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.664 -13.091   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.669  -9.241   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.664  -8.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.003  -8.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.337  -9.241   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.670  -8.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.004  -9.241   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.670  -6.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.004  -6.161   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.337  -6.161   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.003  -6.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.669  -6.161   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.669  -4.621   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.664  -3.851   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.664  -2.311   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.998  -1.541   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.669  -1.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.669  -0.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.664   0.769   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.291  -0.638   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.241   2.015   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.772   2.176   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.399   3.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.493   4.828   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.038   4.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.664   3.261   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       2.129   2.785   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.594   3.261   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.070   4.725   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.499   2.015   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.833   2.785   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.833   1.245   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       3.594   0.769   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.129   1.245   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -2.003  -2.311   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -2.003  -3.851   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -3.337  -4.621   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -4.670  -3.851   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.004  -4.621   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.338  -3.851   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.338  -2.311   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.004  -1.541   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.670  -2.311   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.337  -1.541   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.337  -0.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   41                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   40                                             
CONECT   38   37   39                                                       
CONECT   39   38   37                                                       
CONECT   40   37   41                                                       
CONECT   41   40   34   26                                                  
CONECT   42   24   43   51                                                  
CONECT   43   42   20   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   51                                                  
CONECT   51   50   42   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  120    0
END

View in JSmol

Synonyms

Value	Source
6,8-Dihydroxy-1-{[3-hydroxy-4-({9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl}methyl)-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl}-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylate	Generator

Chemical Formula

C₃₈H₃₅N₅O₉

Average Mass

705.7240 Da

Monoisotopic Mass

705.24348 Da

IUPAC Name

6,8-dihydroxy-1-{[3-hydroxy-4-({9'-hydroxy-3'-oxo-1',3',9',9'a-tetrahydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-yl}methyl)-6-oxo-1H,4H,6H-pyrazino[2,1-b]quinazolin-1-ylidene]methyl}-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

Traditional Name

6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indole]-9'-ylmethyl}-6-oxo-4H-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(C=C2N=C(O)C(CC3(O)C4NC5(CC5)C(=O)N4C4=CC=CC=C34)N3C(=O)C4=CC=CC=C4N=C23)C2=C(C1C)C(C)=C(O)C(C(O)=O)=C2O

InChI Identifier

InChI=1S/C38H35N5O9/c1-16-18(3)52-25(27-26(16)17(2)29(44)28(30(27)45)34(48)49)14-22-31-39-21-10-6-4-8-19(21)33(47)42(31)24(32(46)40-22)15-38(51)20-9-5-7-11-23(20)43-35(38)41-37(12-13-37)36(43)50/h4-11,14,16,18,24-25,35,41,44-45,51H,12-13,15H2,1-3H3,(H,40,46)(H,48,49)

InChI Key

HPHYQZNMDQIWSH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Benzopyran
Isochromane
Quinazoline
Salicylic acid or derivatives
Hydroxybenzoic acid
2-benzopyran
Indole or derivatives
Pyrimidone
Pyrimidine
Imidazolidinone
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Heteroaromatic compound
Imidazolidine
Vinylogous acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Lactam
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Organic nitrogen compound
Alcohol
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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	2.14	ALOGPS
logP	2.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	188.15 m³·mol⁻¹	ChemAxon
Polarizability	71.65 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

78129955

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid (NP0163474)

MOL for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

3D MOL for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

3D SDF for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

3D-SDF for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

PDB for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

3D PDB for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

SMILES for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

INCHI for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

Structure for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)

3D Structure for NP0163474 (6,8-dihydroxy-1-[(3-hydroxy-4-{9'-hydroxy-3'-oxo-1',9'a-dihydrospiro[cyclopropane-1,2'-imidazo[1,2-a]indol]-9'-ylmethyl}-6-oxo-4h-pyrazino[2,1-b]quinazolin-1-ylidene)methyl]-3,4,5-trimethyl-3,4-dihydro-1h-2-benzopyran-7-carboxylic acid)