NP-MRD: Showing NP-Card for 3,4,10,11-tetramethoxy-5h-6-azatetraphene (NP0207539)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 04:11:10 UTC

Updated at

2022-09-05 04:11:10 UTC

NP-MRD ID

NP0207539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,10,11-tetramethoxy-5h-6-azatetraphene

Description

Oxoberberine belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 3,4,10,11-tetramethoxy-5h-6-azatetraphene is found in Coscinium fenestratum. 3,4,10,11-tetramethoxy-5h-6-azatetraphene was first documented in 2009 (PMID: 19539442). Based on a literature review a small amount of articles have been published on Oxoberberine (PMID: 35424953) (PMID: 34000924) (PMID: 29403947) (PMID: 21963270).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206112D          

 26 29  0  0  0  0            999 V2000
   -0.4614   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  5 26  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    6.6995   -1.1414    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991   -0.6523    0.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -0.5708    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363   -0.9786    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.8890    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.3763    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6448    0.0279   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.0673   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8209    0.3410   -1.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    0.8651   -2.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -0.2599    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    0.2153   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.3317   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.8361   -2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.9539   -2.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.5555   -1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.6408   -1.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    1.1530   -2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    0.0593   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -0.3513    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.6055    2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -0.0731    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.6157    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356   -0.6839    1.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -1.2130    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.3063    2.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787   -2.2504    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270   -0.9908    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254   -0.6863    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728   -1.3857    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    0.4273   -1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    0.1936   -3.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    0.8711   -3.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8402    1.8627   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    0.5405   -1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    1.1381   -2.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594    1.3464   -3.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    2.2085   -2.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4464    1.0605   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004    0.5416   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997    1.0472    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516    0.1559    3.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0620    1.4244    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.0257    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -1.6525    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.5213    3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970   -1.7111    3.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
  8  3  1  0
 24 11  1  0
 26  5  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652309052206112D          

 26 29  0  0  0  0            999 V2000
   -0.4614   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1OC)C1=CC3=CC=C(OC)C(OC)=C3CN1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-11H,12H2,1-4H3

> <INCHI_KEY>
YTPWDGSFIHIQPF-UHFFFAOYSA-N

> <FORMULA>
C21H21NO4

> <MOLECULAR_WEIGHT>
351.402

> <EXACT_MASS>
351.14705816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1321389191926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,11-tetramethoxy-5H-6-azatetraphene

> <JCHEM_LOGP>
2.993097162333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.533329634798696

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
102.94199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,11-tetramethoxy-5H-6-azatetraphene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.861  -4.123   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.357  -5.578   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.659  -3.250   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.147  -2.959   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.749  -6.742   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.757  -5.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.733  -9.070   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.725 -10.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.196  -8.197   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.188  -9.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.676  -9.070   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   11   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    5                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁NO₄

Average Mass

351.4020 Da

Monoisotopic Mass

351.14706 Da

IUPAC Name

3,4,10,11-tetramethoxy-5H-6-azatetraphene

Traditional Name

3,4,10,11-tetramethoxy-5H-6-azatetraphene

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1=CC3=CC=C(OC)C(OC)=C3CN1C=C2

InChI Identifier

InChI=1S/C21H21NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-11H,12H2,1-4H3

InChI Key

YTPWDGSFIHIQPF-UHFFFAOYSA-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
Coscinium fenestratum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anisole
Alkyl aryl ether
Aralkylamine
Tertiary amine
Tertiary aliphatic amine
Enamine
Ether
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen 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	2.99	ChemAxon
pKa (Strongest Basic)	2.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	102.94 m³·mol⁻¹	ChemAxon
Polarizability	39.13 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

C00025997

Chemspider ID

548530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

631722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nam PC, Trung NQ, Hoa NT, Bich HN, Manh TD, Quang DT, Mechler A, Vo QV: Oxoberberine: a promising natural antioxidant in physiological environments. RSC Adv. 2022 Mar 29;12(16):9738-9743. doi: 10.1039/d2ra01372j. eCollection 2022 Mar 25. [PubMed:35424953 ]
Nguemdjo Chimeze VW, Bankoglu EE, Zuhlke S, Fannang VS, Eckelmann D, Chi Shirri J, Djuidje EN, Djama CM, Stopper H, Wandji J: Cytotoxic and genotoxic properties of artathomsonine, a new oxoberberine alkaloid from Artabotrys thomsonii (annonaceae). Nat Prod Res. 2022 Jun;36(11):2791-2799. doi: 10.1080/14786419.2021.1928117. Epub 2021 May 18. [PubMed:34000924 ]
Singh A, Bajpai V, Srivastava M, Arya KR, Kumar B: Rapid screening and distribution of bioactive compounds in different parts of Berberis petiolaris using direct analysis in real time mass spectrometry. J Pharm Anal. 2015 Oct;5(5):332-335. doi: 10.1016/j.jpha.2015.05.002. Epub 2015 May 12. [PubMed:29403947 ]
Skopalova J, Vacek J, Papouskova B, Jirovsky D, Maier V, Ranc V: Electrochemical oxidation of berberine and mass spectrometric identification of its oxidation products. Bioelectrochemistry. 2012 Oct;87:15-20. doi: 10.1016/j.bioelechem.2011.09.002. Epub 2011 Sep 10. [PubMed:21963270 ]
Deevanhxay P, Suzuki M, Maeshibu N, Li H, Tanaka K, Hirose S: Simultaneous characterization of quaternary alkaloids, 8-oxoprotoberberine alkaloids, and a steroid compound in Coscinium fenestratum by liquid chromatography hybrid ion trap time-of-flight mass spectrometry. J Pharm Biomed Anal. 2009 Oct 15;50(3):413-25. doi: 10.1016/j.jpba.2009.05.023. Epub 2009 May 30. [PubMed:19539442 ]
LOTUS database [Link]

Showing NP-Card for 3,4,10,11-tetramethoxy-5h-6-azatetraphene (NP0207539)

MOL for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

3D MOL for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

3D SDF for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

3D-SDF for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

PDB for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

3D PDB for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

SMILES for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

INCHI for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

Structure for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)

3D Structure for NP0207539 (3,4,10,11-tetramethoxy-5h-6-azatetraphene)