NP-MRD: Showing NP-Card for 3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one (NP0318915)

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Record Information

Version

2.0

Created at

2022-09-11 19:41:14 UTC

Updated at

2022-09-11 19:41:14 UTC

NP-MRD ID

NP0318915

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one

Description

ZINC38595403 belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. 3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one is found in Arcangelisia flava, Berberis aggregata, Berberis amurensis, Berberis aquifolium, Berberis bealei, Berberis chitria, Berberis crataegina, Berberis cretica, Berberis darwinii, Berberis fendleri, Berberis fortunei, Berberis gagnepainii, Berberis heteropoda, Berberis ilicifolia, Berberis integerrima, Berberis japonica, Berberis stolonifera, Berberis thunbergii, Berberis vulgaris, Berberis wilsoniae, Coptis chinensis, Coptis deltoidea, Coptis japonica, Coptis quinquefolia, Corydalis decumbens, Corydalis nobilis, Corydalis solida, Dioscoreophyllum cumminsii, Fibraurea tinctoria, Glaucium arabicum, Nandina domestica, Penianthus zenkeri, Phellodendron amurense, Phellodendron chinense, Sphenocentrum jollyanum, Stephania venosa, Thalictrum cultratum, Thalictrum foliolosum, Thalictrum hernandezii, Thalictrum javanicum, Thalictrum lankesteri, Thalictrum lucidum, Thalictrum minus, Thalictrum podocarpum, Tinospora capillipes, Tinospora cordifolia, Tinospora sinensis and Xylopia parviflora. Based on a literature review very few articles have been published on ZINC38595403.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112221412D          

 25 28  0  0  0  0            999 V2000
    0.0787   -1.5850    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
    1.1589   -2.5204    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
    2.2391   -3.4559    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
    1.6990   -4.0796    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
    0.6188   -3.1441    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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    6.3303    1.6868   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    1.6318   -1.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2501    0.5104   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    0.6769   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.4712   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -0.2898   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    1.0004   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    1.1299    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502    2.3456   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    2.4938    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280    1.4031    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722    1.5444    0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    2.7312    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.1895    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -0.9198    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -1.8035    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.0288    0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.1677    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982   -1.4027    0.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.7104    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -2.9572    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7632   -1.7785   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -1.9419   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   -0.8011   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0894   -0.8919   -1.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760    0.9747   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    2.7143   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.3716   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    1.6330   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.8923   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278    3.2346   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    3.4791    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957    3.3967    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    3.3273    1.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9939    2.5087    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -2.8058    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -1.4621    0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -1.8867   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -2.0068    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -3.4600    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -3.0472    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -3.6964   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -3.4894    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -2.9145   -0.3049 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24  3  1  0
 22  5  1  0
 19  6  1  0
 17  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 23 44  1  0
M  END


  Mrv1652309112221412D          

 25 28  0  0  0  0            999 V2000
    0.0787   -1.5850    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
    1.1589   -2.5204    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
    2.2391   -3.4559    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
    1.6990   -4.0796    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
    0.6188   -3.1441    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
  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0318915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C=C4C=CC(OC)=C(OC)C4=CN3CCC2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3

> <INCHI_KEY>
MXTLAHSTUOXGQF-UHFFFAOYSA-N

> <FORMULA>
C20H19NO4

> <MOLECULAR_WEIGHT>
337.375

> <EXACT_MASS>
337.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69533352715583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,11-trimethoxy-8,10-dihydro-7H-6-azatetraphen-10-one

> <JCHEM_LOGP>
-0.18063838499999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.21625070769306

> <JCHEM_PKA_STRONGEST_BASIC>
3.549009329060495

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
103.48579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one

> <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       0.147  -2.959   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.659  -3.250   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.749  -6.742   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.757  -5.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.733  -9.070   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.725 -10.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.196  -8.197   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.188  -9.361   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.676  -9.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.357  -5.578   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    6   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₄

Average Mass

337.3750 Da

Monoisotopic Mass

337.13141 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C=C4C=CC(OC)=C(OC)C4=CN3CCC2=CC1=O

InChI Identifier

InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3

InChI Key

MXTLAHSTUOXGQF-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
Arcangelisia flava	LOTUS Database	35616633
Berberis aggregata	LOTUS Database	35616633
Berberis amurensis	LOTUS Database	35616633
Berberis aquifolium	LOTUS Database	35616633
Berberis bealei	LOTUS Database	35616633
Berberis chitria	LOTUS Database	35616633
Berberis crataegina	LOTUS Database	35616633
Berberis cretica	LOTUS Database	35616633
Berberis darwinii	LOTUS Database	35616633
Berberis fendleri	LOTUS Database	35616633
Berberis fortunei	LOTUS Database	35616633
Berberis gagnepainii	LOTUS Database	35616633
Berberis heteropoda	LOTUS Database	35616633
Berberis ilicifolia	LOTUS Database	35616633
Berberis integerrima	LOTUS Database	35616633
Berberis japonica	LOTUS Database	35616633
Berberis stolonifera	LOTUS Database	35616633
Berberis thunbergii	LOTUS Database	35616633
Berberis vulgaris	LOTUS Database	35616633
Berberis wilsoniae	LOTUS Database	35616633
Coptis chinensis	LOTUS Database	35616633
Coptis deltoidea	LOTUS Database	35616633
Coptis japonica	LOTUS Database	35616633
Coptis quinquefolia	LOTUS Database	35616633
Corydalis decumbens	LOTUS Database	35616633
Corydalis nobilis	LOTUS Database	35616633
Corydalis solida	LOTUS Database	35616633
Dioscoreophyllum cumminsii	LOTUS Database	35616633
Fibraurea tinctoria	LOTUS Database	35616633
Glaucium arabicum	LOTUS Database	35616633
Nandina domestica	LOTUS Database	35616633
Penianthus zenkeri	LOTUS Database	35616633
Phellodendron amurense	LOTUS Database	35616633
Phellodendron chinense	LOTUS Database	35616633
Sphenocentrum jollyanum	LOTUS Database	35616633
Stephania venosa	LOTUS Database	35616633
Thalictrum cultratum	LOTUS Database	35616633
Thalictrum foliolosum	LOTUS Database	35616633
Thalictrum hernandezii	LOTUS Database	35616633
Thalictrum javanicum Blume	LOTUS Database	35616633
Thalictrum lankesteri	LOTUS Database	35616633
Thalictrum lucidum	LOTUS Database	35616633
Thalictrum minus	LOTUS Database	35616633
Thalictrum podocarpum	LOTUS Database	35616633
Tinospora capillipes	LOTUS Database	35616633
Tinospora cordifolia	LOTUS Database	35616633
Tinospora sinensis	LOTUS Database	35616633
Xylopia parviflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinolones and derivatives

Direct Parent

Isoquinolones and derivatives

Alternative Parents

Substituents

Isoquinolone
Dihydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
Tetrahydropyridine
Benzenoid
Ketone
Tertiary amine
Cyclic ketone
Tertiary aliphatic amine
Ether
Enamine
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Amine
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

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

8241187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10065647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one (NP0318915)

MOL for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

3D MOL for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

3D SDF for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

3D-SDF for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

PDB for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

3D PDB for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

SMILES for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

INCHI for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

Structure for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)

3D Structure for NP0318915 (3,4,11-trimethoxy-7,8-dihydro-6-azatetraphen-10-one)