NP-MRD: Showing NP-Card for (3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol (NP0319048)

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Record Information

Version

2.0

Created at

2022-09-11 19:53:07 UTC

Updated at

2022-09-11 19:53:07 UTC

NP-MRD ID

NP0319048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol

Description

(5R)-15-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,7,9,11(16),12,14-heptaen-14-ol 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. (3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol is found in Murraya koenigii. Based on a literature review very few articles have been published on (5R)-15-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1,3,7,9,11(16),12,14-heptaen-14-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221532D          

 52 59  0  0  1  0            999 V2000
    9.2118   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506   -6.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0825   -3.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -3.4222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4910    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9686   -2.7325    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 24 30  1  0  0  0  0
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 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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
 29 38  1  0  0  0  0
 34 39  1  0  0  0  0
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 40 42  1  6  0  0  0
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 40 48  1  0  0  0  0
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 50 51  1  0  0  0  0
 19 51  2  0  0  0  0
 16 51  1  0  0  0  0
 12 52  1  0  0  0  0
  7 52  1  0  0  0  0
M  END

     RDKit          3D

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 50100  1  0
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 44 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
M  END


  Mrv1652309112221532D          

 52 59  0  0  1  0            999 V2000
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    1.5020   -4.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745   -3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8471   -2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -1.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -1.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299    0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352   -0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    1.7484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8824    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910    1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680    1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    0.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    0.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -2.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018   -3.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686   -2.7325    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  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
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
 29 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 33 49  1  0  0  0  0
 23 50  2  0  0  0  0
 50 51  1  0  0  0  0
 19 51  2  0  0  0  0
 16 51  1  0  0  0  0
 12 52  1  0  0  0  0
  7 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@]1(C)OC2=C(C=C1)C1=C(C=C2C)C2=C(N1)C=C(O)C(=C2)C1=C(O)C=CC2=C1NC1=C2C=C(C)C2=C1C=C[C@@](C)(CCC=C(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1

> <INCHI_KEY>
DUWZYYIUQUHQBX-AWSIMMLFSA-N

> <FORMULA>
C46H48N2O4

> <MOLECULAR_WEIGHT>
692.9

> <EXACT_MASS>
692.361408034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
84.18323950945309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-15-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-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-14-ol

> <JCHEM_LOGP>
11.552045874000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.799143820037045

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.949341723192719

> <JCHEM_PKA_STRONGEST_BASIC>
-4.619587325492473

> <JCHEM_POLAR_SURFACE_AREA>
90.5

> <JCHEM_REFRACTIVITY>
216.30480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-15-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-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-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      17.195 -12.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.961 -11.289   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.546 -11.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.141  -9.759   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.907  -8.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.087  -7.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.853  -6.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.974  -5.332   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.160  -7.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.623  -7.852   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.778  -6.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.471  -5.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.626  -3.901   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.318  -2.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.088  -3.989   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.396  -5.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.241  -6.652   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       8.277  -7.854   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.837  -7.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.468  -8.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.172  -7.182   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.804  -7.888   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.246  -5.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.950  -4.811   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.581  -5.517   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.508  -7.055   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.286  -4.684   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.359  -3.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.728  -2.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.023  -3.273   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.215  -2.298   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.657  -0.863   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.349   0.513   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.504   1.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.967   1.712   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.122   3.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.274   0.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.119  -0.951   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.197   3.176   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.734   3.264   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.381   4.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.149   3.872   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.383   2.951   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.798   3.560   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.032   2.639   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.447   3.248   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.852   1.110   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.579   1.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.887   0.601   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.614  -4.938   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.910  -5.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.008  -5.101   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   52                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   52                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   51                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   50                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   49                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32   29                                                  
CONECT   39   34   40                                                       
CONECT   40   39   41   42   48                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   40   49                                                       
CONECT   49   48   33                                                       
CONECT   50   23   51                                                       
CONECT   51   50   19   16                                                  
CONECT   52   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₈N₂O₄

Average Mass

692.9000 Da

Monoisotopic Mass

692.36141 Da

IUPAC Name

Traditional Name

(5R)-15-[(3R)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-8-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-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-14-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@]1(C)OC2=C(C=C1)C1=C(C=C2C)C2=C(N1)C=C(O)C(=C2)C1=C(O)C=CC2=C1NC1=C2C=C(C)C2=C1C=C[C@@](C)(CCC=C(C)C)O2

InChI Identifier

InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-40-34(22-28(6)43(30)51-45)32-23-35(38(50)24-36(32)47-40)39-37(49)14-13-29-33-21-27(5)44-31(41(33)48-42(29)39)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3/t45-,46-/m1/s1

InChI Key

DUWZYYIUQUHQBX-AWSIMMLFSA-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
Benzopyran
1-benzopyran
Hydroxyindole
Indole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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	11.55	ChemAxon
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	216.3 m³·mol⁻¹	ChemAxon
Polarizability	84.18 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

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

163194943

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol (NP0319048)

MOL for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D MOL for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D SDF for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D-SDF for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

PDB for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D PDB for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

SMILES for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

INCHI for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

Structure for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D Structure for NP0319048 ((3r)-8-[(3r)-9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-10-yl]-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)