NP-MRD: Showing NP-Card for 15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione (NP0242918)

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Record Information

Version

2.0

Created at

2022-09-07 03:21:30 UTC

Updated at

2022-09-07 03:21:30 UTC

NP-MRD ID

NP0242918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

Description

15-(2-Hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]Hexacosa-2(11),5(10),6,8,16(25),19(24),20,22-octaene-3,17-dione belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. 15-(2-Hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]Hexacosa-2(11),5(10),6,8,16(25),19(24),20,22-octaene-3,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201504182D          

 45 50  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7574   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201504182D          

 45 50  0  0  0  0            999 V2000
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    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  2  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C3=C(C(CC(C)(C)O)C4C(O3)C3=C(OC4(C)C)C4=CC=C(OC)C(OC)=C4N(C)C3=O)C(=O)N(C)C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N2O9/c1-33(2,39)15-18-21-26(16-11-13-19(40-7)28(42-9)24(16)35(5)31(21)37)44-30-22-27(45-34(3,4)23(18)30)17-12-14-20(41-8)29(43-10)25(17)36(6)32(22)38/h11-14,18,23,30,39H,15H2,1-10H3

> <INCHI_KEY>
MOESFPNLZSPCLB-UHFFFAOYSA-N

> <FORMULA>
C34H40N2O9

> <MOLECULAR_WEIGHT>
620.699

> <EXACT_MASS>
620.273380876

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.509993343252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
1.2476430173333326

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.825462731474346

> <JCHEM_PKA_STRONGEST_BASIC>
-0.0618352074824734

> <JCHEM_POLAR_SURFACE_AREA>
116.22999999999999

> <JCHEM_REFRACTIVITY>
167.9297

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.106  -0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.566  -3.644   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.614  -3.260   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.060  -3.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      14.670 -10.010   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9   38                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    9   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16    7                                                       
CONECT   18   16   19   36                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   24   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36                                                            
CONECT   38    8   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    6   43                                                  
CONECT   43   42    3   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀N₂O₉

Average Mass

620.6990 Da

Monoisotopic Mass

620.27338 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C3=C(C(CC(C)(C)O)C4C(O3)C3=C(OC4(C)C)C4=CC=C(OC)C(OC)=C4N(C)C3=O)C(=O)N(C)C2=C1OC

InChI Identifier

InChI=1S/C34H40N2O9/c1-33(2,39)15-18-21-26(16-11-13-19(40-7)28(42-9)24(16)35(5)31(21)37)44-30-22-27(45-34(3,4)23(18)30)17-12-14-20(41-8)29(43-10)25(17)36(6)32(22)38/h11-14,18,23,30,39H,15H2,1-10H3

InChI Key

MOESFPNLZSPCLB-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 pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Pyranopyridine
Anisole
Phenol ether
Alkyl aryl ether
Pyridinone
Pyran
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Tertiary alcohol
Lactam
Azacycle
Oxacycle
Ether
Organic nitrogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	3.66	ALOGPS
logP	1.25	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.83	ChemAxon
pKa (Strongest Basic)	-0.062	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	167.93 m³·mol⁻¹	ChemAxon
Polarizability	67.51 Å³	ChemAxon
Number of Rings	6	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

102151325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione (NP0242918)

MOL for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D MOL for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D SDF for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D-SDF for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

PDB for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D PDB for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

SMILES for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

INCHI for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

Structure for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)

3D Structure for NP0242918 (15-(2-hydroxy-2-methylpropyl)-6,7,20,21-tetramethoxy-4,13,13,18-tetramethyl-12,26-dioxa-4,18-diazahexacyclo[12.12.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁵.0¹⁹,²⁴]hexacosa-2(11),5,7,9,16(25),19,21,23-octaene-3,17-dione)