NP-MRD: Showing NP-Card for 3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol (NP0241131)

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Record Information

Version

2.0

Created at

2022-09-07 01:07:25 UTC

Updated at

2022-09-07 01:07:26 UTC

NP-MRD ID

NP0241131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol

Description

Bisgerayafoline B belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol is found in Murraya koenigii. Based on a literature review very few articles have been published on Bisgerayafoline B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203072D          

 61 68  0  0  0  0            999 V2000
   -0.9595   -3.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -3.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -2.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3084   -2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -1.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -0.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605    1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683    2.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    4.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738    5.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317    5.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    5.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4889   -3.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6835   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018   -1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -2.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7818   -4.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5888   -3.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -3.9475    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  2  0  0  0  0
  6 15  1  0  0  0  0
 11 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 10 30  1  0  0  0  0
  7 31  1  0  0  0  0
  3 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 48 60  1  0  0  0  0
 60 61  2  0  0  0  0
 38 61  1  0  0  0  0
M  END

     RDKit          3D

123130  0  0  0  0  0  0  0  0999 V2000
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    0.0630   -3.9175    3.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072203072D          

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M  END
> <DATABASE_ID>
NP0241131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C2=C(C=C1)C1=C(N2)C2=C(OC(C)(C\C=C(/C)CCC=C(C)C)C=C2)C(C)=C1)C1=C(O)C2=C(NC3=C2C=C(C)C2=C3C=CC(C)(C\C=C(/C)CCC=C(C)C)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C55H62N2O4/c1-32(2)14-12-16-34(5)22-26-54(9)28-24-40-48-42(30-36(7)52(40)60-54)38-19-21-45(59-11)47(50(38)57-48)39-18-20-44-46(51(39)58)43-31-37(8)53-41(49(43)56-44)25-29-55(10,61-53)27-23-35(6)17-13-15-33(3)4/h14-15,18-25,28-31,56-58H,12-13,16-17,26-27H2,1-11H3/b34-22+,35-23+

> <INCHI_KEY>
TXECSGTZFRJVFU-RSVUCGLWSA-N

> <FORMULA>
C55H62N2O4

> <MOLECULAR_WEIGHT>
815.111

> <EXACT_MASS>
814.470958484

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
98.20297350594316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-13-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-14-methoxy-5,8-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-15-yl}-5,8-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-12-ol

> <JCHEM_LOGP>
14.12823115

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.33479297610932

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.9704416068407

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418421366520523

> <JCHEM_POLAR_SURFACE_AREA>
79.5

> <JCHEM_REFRACTIVITY>
259.19030000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-13-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-14-methoxy-5,8-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-15-yl}-5,8-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-12-ol

> <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      -1.791  -7.405   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.087  -6.572   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.013  -5.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.309  -4.201   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.236  -2.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.867  -1.957   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.571  -2.790   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.379  -1.815   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.938  -0.380   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.246   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.091   2.283   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.628   2.195   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.473   3.483   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.321   0.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.476  -0.468   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.398   3.659   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.139   3.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.786   5.245   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.554   4.355   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.734   5.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.149   6.493   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.383   5.572   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.329   8.022   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.744   8.631   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.924  10.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.339  10.769   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.519  12.298   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.573   9.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.984   2.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.292   1.084   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.645  -4.328   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.349  -5.161   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.422  -6.699   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.873  -7.531   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.242  -6.826   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       3.682  -7.371   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.646  -6.169   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.183  -6.081   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.876  -4.706   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.031  -3.418   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.723  -2.043   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.493  -3.506   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.801  -4.882   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.315  -5.287   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.020  -4.455   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.093  -2.917   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       8.413  -4.618   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.258  -5.905   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.380  -4.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.493  -6.826   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.907  -6.218   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.142  -7.138   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.961  -8.668   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.556  -6.530   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.791  -7.451   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.610  -8.980   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.845  -9.901   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.259  -9.292   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.664 -11.430   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.566  -7.281   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.028  -7.369   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   30                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9    6                                                  
CONECT   16   11   17                                                       
CONECT   17   16   18   19   29                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17   30                                                       
CONECT   30   29   10                                                       
CONECT   31    7    3   32                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39   61                                                  
CONECT   39   38   40   47                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   37   44                                                  
CONECT   44   43   35   45                                                  
CONECT   45   44   32   46                                                  
CONECT   46   45                                                            
CONECT   47   39   48                                                       
CONECT   48   47   49   50   60                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   48   61                                                       
CONECT   61   60   38                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₆₂N₂O₄

Average Mass

815.1110 Da

Monoisotopic Mass

814.47096 Da

IUPAC Name

5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-13-{5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-14-methoxy-5,8-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-15-yl}-5,8-dimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-12-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C2=C(C=C1)C1=C(N2)C2=C(OC(C)(C\C=C(/C)CCC=C(C)C)C=C2)C(C)=C1)C1=C(O)C2=C(NC3=C2C=C(C)C2=C3C=CC(C)(C\C=C(/C)CCC=C(C)C)O2)C=C1

InChI Identifier

InChI=1S/C55H62N2O4/c1-32(2)14-12-16-34(5)22-26-54(9)28-24-40-48-42(30-36(7)52(40)60-54)38-19-21-45(59-11)47(50(38)57-48)39-18-20-44-46(51(39)58)43-31-37(8)53-41(49(43)56-44)25-29-55(10,61-53)27-23-35(6)17-13-15-33(3)4/h14-15,18-25,28-31,56-58H,12-13,16-17,26-27H2,1-11H3/b34-22+,35-23+

InChI Key

TXECSGTZFRJVFU-RSVUCGLWSA-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
Murraya koenigii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Aromatic monoterpenoid
Benzopyran
1-benzopyran
Monoterpenoid
Indole
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Ether
Oxacycle
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	14.13	ChemAxon
pKa (Strongest Acidic)	8.97	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.5 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	259.19 m³·mol⁻¹	ChemAxon
Polarizability	98.2 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	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

30827359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol (NP0241131)

MOL for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

3D MOL for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

3D SDF for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

3D-SDF for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

PDB for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

3D PDB for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

SMILES for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

INCHI for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

Structure for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)

3D Structure for NP0241131 (3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-8-{3-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-9-methoxy-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-10-yl}-3,5-dimethyl-11h-pyrano[3,2-a]carbazol-7-ol)