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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole (NP0266574)

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Record Information

Version

2.0

Created at

2022-09-08 10:57:35 UTC

Updated at

2022-09-08 10:57:35 UTC

NP-MRD ID

NP0266574

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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole

Description

Bisgerayafoline C 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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole is found in Murraya koenigii. Based on a literature review very few articles have been published on Bisgerayafoline C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082212572D          

 63 70  0  0  0  0            999 V2000
    1.4628   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -3.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -5.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -5.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -6.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -5.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -3.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -3.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -3.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -4.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -1.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    3.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976   -4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923   -4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633   -5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -4.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740   -3.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -2.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2266   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -2.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -4.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120   -3.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2028   -4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8034   -4.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5935   -4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1942   -5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9843   -4.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0047   -5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   -4.2062    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  2  0  0  0  0
 15 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
 26 38  1  0  0  0  0
 38 39  2  0  0  0  0
 19 39  1  0  0  0  0
  6 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 40 46  2  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 51 63  1  0  0  0  0
 44 63  1  0  0  0  0
M  END

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
   -0.5147   -6.2449   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -5.3573    0.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3807   -4.2775    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -3.3182    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -2.4951    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -2.6038    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670   -3.5583    2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -3.8270    3.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -4.6468    4.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1424   -5.0034    5.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -4.5532    4.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -3.7424    3.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1662    4.3417   -4.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609    5.6300   -4.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1822    6.6064   -5.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525    6.1892   -3.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9293   -0.5128   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41101  1  0
M  END


  Mrv1652309082212572D          

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M  END
> <DATABASE_ID>
NP0266574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1C1=C(OC)C=CC3=C1NC1=C3C=C(C)C3=C1C=CC(C)(C\C=C(/C)CCC=C(C)C)O3)C1=C(N2C)C2=C(OC(C)(C\C=C(/C)CCC=C(C)C)C=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C57H66N2O4/c1-34(2)16-14-18-36(5)22-26-56(9)28-24-41-51-44(30-38(7)54(41)62-56)40-20-21-48(60-12)50(52(40)58-51)46-32-43-45-31-39(8)55-42(53(45)59(11)47(43)33-49(46)61-13)25-29-57(10,63-55)27-23-37(6)19-15-17-35(3)4/h16-17,20-25,28-33,58H,14-15,18-19,26-27H2,1-13H3/b36-22+,37-23+

> <INCHI_KEY>
MQUBRQMHOZTSFY-BVDGQYGUSA-N

> <FORMULA>
C57H66N2O4

> <MOLECULAR_WEIGHT>
843.165

> <EXACT_MASS>
842.502258613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
101.21410286663169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <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}-14-methoxy-5,8,17-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene

> <JCHEM_LOGP>
14.497801271666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.203868755271696

> <JCHEM_PKA_STRONGEST_BASIC>
-4.285833104704539

> <JCHEM_POLAR_SURFACE_AREA>
57.64

> <JCHEM_REFRACTIVITY>
268.56930000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <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}-14-methoxy-5,8,17-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.731  -3.526   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.804  -5.065   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.172  -5.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.468  -4.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.837  -5.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.910  -7.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.614  -8.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.246  -7.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.950  -8.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.023  -9.679   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.392 -10.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.465 -11.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.728 -10.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.359  -9.806   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.286  -8.268   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.581  -7.435   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.190  -5.946   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.348  -5.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.311  -4.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.833  -4.890   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.392  -6.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.914  -6.559   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.429  -7.527   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.906  -7.293   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.797  -3.689   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.238  -2.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.748  -1.952   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.203  -0.714   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.520   0.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.485   1.625   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.135   2.365   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.802   2.425   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.767   3.964   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.083   4.764   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.049   6.303   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.365   7.103   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.699   7.044   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.716  -2.020   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.752  -3.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.396  -7.588   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.088  -8.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.626  -9.051   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.318 -10.427   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.471  -7.764   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.778  -6.388   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.241  -6.300   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       8.277  -5.099   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       8.683  -3.613   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.623  -5.101   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.160  -5.189   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.853  -6.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.087  -5.643   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.974  -7.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.449  -7.177   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.570  -8.232   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.217  -9.731   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.045  -7.789   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.166  -8.845   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      21.641  -8.402   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.762  -9.457   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.237  -9.014   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.409 -10.956   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.008  -7.852   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18   15                                                  
CONECT   25   20   26                                                       
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   26   39                                                       
CONECT   39   38   19                                                       
CONECT   40    6   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   63                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   40   47                                                  
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
CONECT   49   45   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53   63                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   51   44                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₆₆N₂O₄

Average Mass

843.1650 Da

Monoisotopic Mass

842.50226 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1C1=C(OC)C=CC3=C1NC1=C3C=C(C)C3=C1C=CC(C)(C\C=C(/C)CCC=C(C)C)O3)C1=C(N2C)C2=C(OC(C)(C\C=C(/C)CCC=C(C)C)C=C2)C(C)=C1

InChI Identifier

InChI=1S/C57H66N2O4/c1-34(2)16-14-18-36(5)22-26-56(9)28-24-41-51-44(30-38(7)54(41)62-56)40-20-21-48(60-12)50(52(40)58-51)46-32-43-45-31-39(8)55-42(53(45)59(11)47(43)33-49(46)61-13)25-29-57(10,63-55)27-23-37(6)19-15-17-35(3)4/h16-17,20-25,28-33,58H,14-15,18-19,26-27H2,1-13H3/b36-22+,37-23+

InChI Key

MQUBRQMHOZTSFY-BVDGQYGUSA-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
N-alkylindole
Aromatic monoterpenoid
Benzopyran
1-benzopyran
Monoterpenoid
Indole
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Substituted pyrrole
N-methylpyrrole
Heteroaromatic compound
Pyrrole
Oxacycle
Azacycle
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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

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

30827360

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71725437

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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole (NP0266574)

MOL for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

3D MOL for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

3D SDF for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

3D-SDF for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

PDB for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

3D PDB for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

SMILES for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

INCHI for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

Structure for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)

3D Structure for NP0266574 (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}-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole)