NP-MRD: Showing NP-Card for maculine (NP0031537)

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Record Information

Version

2.0

Created at

2021-06-19 22:35:29 UTC

Updated at

2021-06-30 00:00:10 UTC

NP-MRD ID

NP0031537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maculine

Provided By

JEOL Database JEOL Logo

Description

8-Methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]Hexadeca-1(16),2,5,7,9,11(15)-hexaene belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline. maculine is found in Esenbeckia grandiflora, Sargenita gregii, Teclea nobilis , Vepris soyauxii and Vepris suaveolens. maculine was first documented in 2005 (Nunes,F. M., et al.). Based on a literature review very few articles have been published on 8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0³,⁷.0¹¹,¹⁵]Hexadeca-1(16),2,5,7,9,11(15)-hexaene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100353D          

 27 30  0  0  0  0            999 V2000
   -2.0172    0.9674    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    0.0412    2.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.5405    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.1071    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.9388    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.3084    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.6834   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -0.3433   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -0.7610   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.7653   -0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -2.1583    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -3.1878   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -3.3217    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.3871    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.6225    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    1.1908   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    2.2061    0.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4052    2.2894    1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.7102    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    1.4964    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    0.4493    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    1.4446    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.8247   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -4.1145    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -2.2701    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    3.1769   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.9851    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  4  9  2  0  0  0  0
  8  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15  3  2  0  0  0  0
  3  4  1  0  0  0  0
 15 11  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
  6 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  8 23  1  0  0  0  0
  5 22  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END


  Mrv1652306202100353D          

 27 30  0  0  0  0            999 V2000
   -2.0172    0.9674    2.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543    0.0412    2.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.5405    1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -0.1071    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.9388    1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.3084    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    0.6834   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -0.3433   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -0.7610   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -1.7653   -0.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -2.1583    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -3.1878   -0.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704   -3.3217    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.3871    1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -1.6225    1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    1.1908   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    2.2061    0.2355 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4052    2.2894    1.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    1.7102    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095    1.4964    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    0.4493    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    1.4446    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230   -0.8247   -1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -4.1145    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570   -2.2701    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906    3.1769   -0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.9851    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  4  9  2  0  0  0  0
  8  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 15  3  2  0  0  0  0
  3  4  1  0  0  0  0
 15 11  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
  6 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16  7  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  8 23  1  0  0  0  0
  5 22  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(OC([H])([H])[H])C3=C(N=C2O1)C([H])=C1OC([H])([H])OC1=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3

> <INCHI_KEY>
VPNYHHBCMOYPCJ-UHFFFAOYSA-N

> <FORMULA>
C13H9NO4

> <MOLECULAR_WEIGHT>
243.218

> <EXACT_MASS>
243.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.235775718715818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,5,7,10,15-hexaene

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.123048129

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.128541390595632

> <JCHEM_POLAR_SURFACE_AREA>
53.72000000000001

> <JCHEM_REFRACTIVITY>
61.0031

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,5,7,10,15-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.017   0.967   2.766  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.954   0.041   2.998  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.566  -0.541   1.809  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.609  -0.107   1.161  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.409   0.939   1.675  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.532   1.308   0.974  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.879   0.683  -0.193  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.123  -0.343  -0.718  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.978  -0.761  -0.053  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.292  -1.765  -0.606  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.790  -2.158   0.081  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.589  -3.188  -0.320  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.570  -3.322   0.609  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.422  -2.387   1.607  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.275  -1.623   1.267  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.019   1.191  -0.734  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.352   2.206   0.236  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.405   2.289   1.321  0.00  0.00           O+0
HETATM   19  H   UNK     0      -1.743   1.710   2.008  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.209   1.496   3.704  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.937   0.449   2.476  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.156   1.445   2.601  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.423  -0.825  -1.644  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.282  -4.114   0.423  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.057  -2.270   2.474  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.391   3.177  -0.272  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.343   1.985   0.650  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    3    1                                                       
CONECT    3   15    4    2                                                  
CONECT    4    9    3    5                                                  
CONECT    5    6    4   22                                                  
CONECT    6    5   18    7                                                  
CONECT    7    8   16    6                                                  
CONECT    8    9    7   23                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   15   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   25                                                  
CONECT   15    3   11   14                                                  
CONECT   16   17    7                                                       
CONECT   17   18   16   26   27                                             
CONECT   18    6   17                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    5                                                            
CONECT   23    8                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   17                                                            
CONECT   27   17                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₃H₉NO₄

Average Mass

243.2180 Da

Monoisotopic Mass

243.05316 Da

IUPAC Name

8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,5,7,10,15-hexaene

Traditional Name

8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,5,7,10,15-hexaene

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(OC([H])([H])[H])C3=C(N=C2O1)C([H])=C1OC([H])([H])OC1=C3[H]

InChI Identifier

InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3

InChI Key

VPNYHHBCMOYPCJ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Araliopsis soyauxii	KNApSAcK Database	22123792
Esenbeckia febrifuga	KNApSAcK Database	22123792
Esenbeckia grandiflora	JEOL database	Nunes,F. M., et al, Magn. Reson. Chem. 43, 864 (2005)
Esenbeckia hieronimi	KNApSAcK Database	22123792
Esenbeckia leiocarpa	KNApSAcK Database	22123792
Esenbeckia litoralis	KNApSAcK Database	22123792
Esenbeckia pilocarpoides	KNApSAcK Database	22123792
Flindersia acuminata	KNApSAcK Database	22123792
Flindersia bennettiana	KNApSAcK Database	22123792
Flindersia dissosperma	KNApSAcK Database	22123792
Flindersia maculosa	KNApSAcK Database	22123792
Flindersia schottiana	KNApSAcK Database	22123792
Flindersia xanthoxyla	KNApSAcK Database	22123792
Helietta longifoliata	KNApSAcK Database	22123792
Helietta parvifolia	KNApSAcK Database	22123792
Metrodorea flavida	KNApSAcK Database	22123792
Oricia suaveolens	KNApSAcK Database	22123792
Ptelea aptera	KNApSAcK Database	22123792
Raulinoa echinata	KNApSAcK Database	22123792
Sargenita gregii	-	KNApSAcK
Sargentia greggii	KNApSAcK Database	22123792
Teclea nobilis	KNApSAcK Database	22123792
Teclea simplicifolia	KNApSAcK Database	22123792
Teclea sudanica	KNApSAcK Database	22123792
Vepris biloculares	KNApSAcK Database	22123792
Vepris nobilis	Plant	KNApSAcK
Vepris punctata	KNApSAcK Database	22123792
Vepris soyauxii	LOTUS Database	35616633
Vepris suaveolens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Furanoquinolines

Direct Parent

Furanoquinolines

Alternative Parents

Substituents

Furanoquinoline
Benzodioxole
Furopyridine
Alkyl aryl ether
Pyridine
Benzenoid
Furan
Heteroaromatic compound
Acetal
Ether
Azacycle
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:6629 )
oxacycle (CHEBI:6629 )
organonitrogen heterocyclic compound (CHEBI:6629 )
Quinoline alkaloids (C10714 )

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	2.27	ALOGPS
logP	2.12	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	3.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.72 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	61 m³·mol⁻¹	ChemAxon
Polarizability	24.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00002183

Chemspider ID

61534

KEGG Compound ID

C10714

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nunes,F. M., et al. (2005). Nunes,F. M., et al, Magn. Reson. Chem. 43, 864 (2005). Mag. Reson. Chem..

Showing NP-Card for maculine (NP0031537)

MOL for NP0031537 (maculine)

3D MOL for NP0031537 (maculine)

3D SDF for NP0031537 (maculine)

3D-SDF for NP0031537 (maculine)

PDB for NP0031537 (maculine)

3D PDB for NP0031537 (maculine)

SMILES for NP0031537 (maculine)

INCHI for NP0031537 (maculine)

Structure for NP0031537 (maculine)

3D Structure for NP0031537 (maculine)