NP-MRD: Showing NP-Card for (7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one (NP0216421)

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Record Information

Version

2.0

Created at

2022-09-05 16:22:24 UTC

Updated at

2022-09-05 16:22:24 UTC

NP-MRD ID

NP0216421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one

Description

(7S)-7-[2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]Docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. (7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one is found in Glycosmis parviflora. Based on a literature review very few articles have been published on (7S)-7-[2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]Docosa-1(14),3(12),4(9),10,15,17(22),20-heptaen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218222D          

 50 57  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 47 81  1  0
 48 82  1  0
 48 83  1  0
 48 84  1  0
 37 73  1  0
 36 72  1  0
 30 71  1  0
 29 70  1  0
M  END


  Mrv1652309052218222D          

 50 57  0  0  1  0            999 V2000
   -5.3815    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636    2.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674    5.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5424    5.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    5.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    5.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    4.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532    3.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0993    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   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  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 27 43  2  0  0  0  0
 31 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 38 49  1  0  0  0  0
 28 50  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=CC=CC(O)=C3N(C)C2=C1\C=C\[C@@]1(C)COC2=C3N(C)C4=C5C=CC(C)(C)OC5=CC(O)=C4C(=O)C3=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C39H34N2O9/c1-38(2)14-12-20-28(49-38)17-25(44)30-33(20)41(5)34-22(36(30)46)10-11-26-37(34)48-18-39(3,50-26)15-13-19-27(47-6)16-24(43)29-32(19)40(4)31-21(35(29)45)8-7-9-23(31)42/h7-17,42-44H,18H2,1-6H3/b15-13+/t39-/m0/s1

> <INCHI_KEY>
VULQLTOYHNVASU-VEYGRBDASA-N

> <FORMULA>
C39H34N2O9

> <MOLECULAR_WEIGHT>
674.706

> <EXACT_MASS>
674.226430683

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
71.91586492740063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S)-7-[(E)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(22),3,9,11,14,16,20-heptaen-13-one

> <JCHEM_LOGP>
7.592785166333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.026951754187428

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.535266061452395

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7933259217292457

> <JCHEM_POLAR_SURFACE_AREA>
138.23

> <JCHEM_REFRACTIVITY>
188.8551

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-7-[(E)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(22),3,9,11,14,16,20-heptaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.045   3.255   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.572   4.702   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.582   5.881   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.109   7.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.119   8.508   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.646   9.955   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -7.602   8.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.613   9.421   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.139  10.868   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.096   9.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.106  10.333   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.589  10.065   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.063   8.618   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.053   7.439   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.526   5.991   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.569   7.706   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.559   6.526   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.032   5.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.076   6.794   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.066   5.614   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.539   4.167   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.529   2.987   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.519   1.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.184   1.273   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19    3   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   50                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   43                                                  
CONECT   28   27   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   34   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   27   31                                                  
CONECT   44   39   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   38                                                       
CONECT   50   28   23                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₃₄N₂O₉

Average Mass

674.7060 Da

Monoisotopic Mass

674.22643 Da

IUPAC Name

(7S)-7-[(E)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxo-9,10-dihydroacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(22),3,9,11,14,16,20-heptaen-13-one

Traditional Name

(7S)-7-[(E)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1(22),3,9,11,14,16,20-heptaen-13-one

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=CC=CC(O)=C3N(C)C2=C1\C=C\[C@@]1(C)COC2=C3N(C)C4=C5C=CC(C)(C)OC5=CC(O)=C4C(=O)C3=CC=C2O1

InChI Identifier

InChI=1S/C39H34N2O9/c1-38(2)14-12-20-28(49-38)17-25(44)30-33(20)41(5)34-22(36(30)46)10-11-26-37(34)48-18-39(3,50-26)15-13-19-27(47-6)16-24(43)29-32(19)40(4)31-21(35(29)45)8-7-9-23(31)42/h7-17,42-44H,18H2,1-6H3/b15-13+/t39-/m0/s1

InChI Key

VULQLTOYHNVASU-VEYGRBDASA-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
Glycosmis parviflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Chromenopyridine
2,2-dimethyl-1-benzopyran
Dihydroquinolone
8-hydroxyquinoline
1-benzopyran
Benzo-1,4-dioxane
Benzodioxane
Benzopyran
Dihydroquinoline
Styrene
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Para-dioxin
Benzenoid
Pyridine
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Azacycle
Ether
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organopnictogen 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	7.59	ChemAxon
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	188.86 m³·mol⁻¹	ChemAxon
Polarizability	71.92 Å³	ChemAxon
Number of Rings	8	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

163189511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one (NP0216421)

MOL for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

3D MOL for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

3D SDF for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

3D-SDF for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

PDB for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

3D PDB for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

SMILES for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

INCHI for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

Structure for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)

3D Structure for NP0216421 ((7s)-7-[(1e)-2-(1,5-dihydroxy-3-methoxy-10-methyl-9-oxoacridin-4-yl)ethenyl]-15-hydroxy-2,7,19,19-tetramethyl-5,8,18-trioxa-2-azapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3,9,11,14,16,20-heptaen-13-one)