NP-MRD: Showing NP-Card for (16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene (NP0227955)

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Record Information

Version

2.0

Created at

2022-09-06 07:27:03 UTC

Updated at

2022-09-06 07:27:04 UTC

NP-MRD ID

NP0227955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene

Description

(16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(3S)-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),2(7),8,11,13,15-hexaen-3-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]Icosa-2,5(10),6,8,11,13-hexaene 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. (16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene is found in Murraya euchrestifolia. Based on a literature review very few articles have been published on (16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(3S)-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),2(7),8,11,13,15-hexaen-3-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]Icosa-2,5(10),6,8,11,13-hexaene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209272D          

 45 53  0  0  1  0            999 V2000
    4.0448    1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2785    3.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3098    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    5.0529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5202    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 45  1  0  0  0  0
M  END

     RDKit          3D

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 36 82  1  0
 37 83  1  0
 38 84  1  0
M  END


  Mrv1652309062209272D          

 45 53  0  0  1  0            999 V2000
    4.0448    1.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    3.1822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0266    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    5.0529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5202    5.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    4.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095    5.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927    6.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    3.3721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    3.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    2.2892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2180    1.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    0.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332    1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    2.9846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    3.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5290    3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0953    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    2.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    4.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    4.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    4.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    5.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  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
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 39  1  0  0  0  0
 32 40  1  0  0  0  0
 27 40  2  0  0  0  0
 21 40  1  0  0  0  0
 20 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 19 44  2  0  0  0  0
 16 44  1  0  0  0  0
 12 45  1  0  0  0  0
  7 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1CC[C@]2(C)CC1C1=C(O2)C(C)=CC2=C1NC1=C2C=CC=C1[C@@H]1CC(C)(C)OC2=C1C1=C(C=C2C)C2=C(N1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N2O2/c1-21(2)24-15-16-41(7)20-31(24)34-37-29(18-23(4)39(34)45-41)26-12-10-13-27(35(26)43-37)30-19-40(5,6)44-38-22(3)17-28-25-11-8-9-14-32(25)42-36(28)33(30)38/h8-14,17-18,24,30-31,42-43H,1,15-16,19-20H2,2-7H3/t24-,30+,31?,41-/m1/s1

> <INCHI_KEY>
GCLYVMBVNJATJH-GCMHEAADSA-N

> <FORMULA>
C41H42N2O2

> <MOLECULAR_WEIGHT>
594.799

> <EXACT_MASS>
594.3246286

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
69.63864642413684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1S)-3,3,5-trimethyl-1H,2H,3H,11H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaene

> <JCHEM_LOGP>
9.720843243000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.314489922754841

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.696874755912926

> <JCHEM_PKA_STRONGEST_BASIC>
-4.588125882259632

> <JCHEM_POLAR_SURFACE_AREA>
50.040000000000006

> <JCHEM_REFRACTIVITY>
183.22009999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1S)-3,3,5-trimethyl-1H,2H,11H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.550   3.689   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.185   4.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.885   3.576   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.120   5.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.516   6.589   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.045   8.036   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.396   9.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.438  10.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.405   7.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.673   6.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.024   7.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.553   9.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.564  10.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.093  11.939   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.048  10.227   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.519   8.781   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.507   7.600   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.690   6.295   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.196   6.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.082   5.810   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.976   4.273   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.407   3.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.512   2.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.007   2.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.137   0.652   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.765   1.200   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.149   1.877   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.427   1.018   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.321  -0.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.810   1.695   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.915   3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.638   4.090   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -4.060   5.571   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.599   5.627   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.588   6.808   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.104   6.542   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.633   5.096   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.645   3.915   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.128   4.181   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.254   3.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.465   6.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.571   8.023   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.293   8.882   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.090   8.205   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.949   9.961   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   45                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21   41                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   31                                                  
CONECT   40   32   27   21                                                  
CONECT   41   20   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   19   16                                                  
CONECT   45   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₂N₂O₂

Average Mass

594.7990 Da

Monoisotopic Mass

594.32463 Da

IUPAC Name

(16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1S)-3,3,5-trimethyl-1H,2H,3H,11H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaene

Traditional Name

(16R,19S)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1S)-3,3,5-trimethyl-1H,2H,11H-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0^{2,14}.0^{3,11}.0^{5,10}]icosa-2(14),3(11),5(10),6,8,12-hexaene

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1CC[C@]2(C)CC1C1=C(O2)C(C)=CC2=C1NC1=C2C=CC=C1[C@@H]1CC(C)(C)OC2=C1C1=C(C=C2C)C2=C(N1)C=CC=C2

InChI Identifier

InChI=1S/C41H42N2O2/c1-21(2)24-15-16-41(7)20-31(24)34-37-29(18-23(4)39(34)45-41)26-12-10-13-27(35(26)43-37)30-19-40(5,6)44-38-22(3)17-28-25-11-8-9-14-32(25)42-36(28)33(30)38/h8-14,17-18,24,30-31,42-43H,1,15-16,19-20H2,2-7H3/t24-,30+,31?,41-/m1/s1

InChI Key

GCLYVMBVNJATJH-GCMHEAADSA-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 euchrestifolia	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
2,2-dimethyl-1-benzopyran
1-benzopyran
Benzopyran
Chromane
Indole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Pyrrole
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen 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
logP	9.72	ChemAxon
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	183.22 m³·mol⁻¹	ChemAxon
Polarizability	69.64 Å³	ChemAxon
Number of Rings	9	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

163187263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene (NP0227955)

MOL for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

3D MOL for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

3D SDF for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

3D-SDF for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

PDB for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

3D PDB for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

SMILES for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

INCHI for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

Structure for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)

3D Structure for NP0227955 ((16r,19s)-13,16-dimethyl-19-(prop-1-en-2-yl)-6-[(1s)-3,3,5-trimethyl-1h,2h,11h-pyrano[3,2-a]carbazol-1-yl]-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaene)