NP-MRD: Showing NP-Card for Aniflorine (NP0051196)

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Record Information

Version

2.0

Created at

2022-04-27 22:36:09 UTC

Updated at

2022-04-27 22:36:10 UTC

NP-MRD ID

NP0051196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aniflorine

Description

Aniflorine belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Aniflorine is found in Anisotes sessiflorus and Anisotes sessiliflorus. Aniflorine was first documented in 2022 (PMID: 35207602). Based on a literature review very few articles have been published on Aniflorine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200362D          

 26 29  0  0  1  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    3.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.8981   -2.6582    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.7075    1.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -1.0657    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1881   -1.3018    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -0.6569   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    0.2664   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.5298   -1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    1.4529   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    2.0700   -2.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.6608   -1.4495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    1.0110   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.1102    0.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929   -0.1332    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.5573   -0.4336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8707    2.9117    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091    1.0128    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    1.8596    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134    1.4384    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    0.1325    2.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.7173    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452   -0.2743    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.2520   -0.3967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -1.2976   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -2.2781    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    1.8018   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.5974   -2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -2.1440    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -3.4134    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216   -3.1352    3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014   -2.0329    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131   -0.8563   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    0.8266   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121    2.7688    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    2.9139    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    2.1186    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589   -0.2367    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -1.7618    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -1.3461   -2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.4259   -2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -2.2427   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -3.2109    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -2.4269   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7587   -2.0608    1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    2.4467   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.9689   -2.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    3.5717   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    2.6081   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10 26  1  0
 26 25  1  0
 25 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  7 13  1  0
 14 11  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 46  1  0
 26 47  1  0
 25 44  1  0
 25 45  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
  6 32  1  0
  5 31  1  0
  4 30  1  0
M  END


  Mrv1652304282200362D          

 26 29  0  0  1  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    3.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    3.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    3.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    3.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  6  0  0  0
 12 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2N=C3N(CC[C@@]3(O)C3=CC=CC=C3N(C)C)C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1

> <INCHI_KEY>
HSGFCNFPJXZBFJ-HXUWFJFHSA-N

> <FORMULA>
C20H21N3O3

> <MOLECULAR_WEIGHT>
351.406

> <EXACT_MASS>
351.158291548

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.242569479864784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.031063246

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.611939868683706

> <JCHEM_PKA_STRONGEST_BASIC>
3.737414305377967

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
102.09959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aniflorine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.590   2.073   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.430   5.598   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.992   5.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.478   4.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.611   5.713   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.275   7.216   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.194   7.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.328   6.634   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.797   7.095   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.931   6.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.133   8.597   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10   13   15   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16   12   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    3   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

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Synonyms

Not Available

Chemical Formula

C₂₀H₂₁N₃O₃

Average Mass

351.4060 Da

Monoisotopic Mass

351.15829 Da

IUPAC Name

(3R)-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one

Traditional Name

aniflorine

CAS Registry Number

Not Available

SMILES

COC1=C2N=C3N(CC[C@@]3(O)C3=CC=CC=C3N(C)C)C(=O)C2=CC=C1

InChI Identifier

InChI=1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1

InChI Key

HSGFCNFPJXZBFJ-HXUWFJFHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anisotes sessiflorus	Plant	KNApSAcK
Anisotes sessiliflorus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Anisole
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Lactam
Tertiary amine
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinazolines (CHEBI:2730 )
Quinazoline alkaloids (C10635 )

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	1.93	ALOGPS
logP	2.03	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	3.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.1 m³·mol⁻¹	ChemAxon
Polarizability	37.24 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

C00002132

Chemspider ID

391189

KEGG Compound ID

C10635

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Siva Kumar B, Anuragh S, Kammala AK, Ilango K: Computer Aided Drug Design Approach to Screen Phytoconstituents of Adhatoda vasica as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme. Life (Basel). 2022 Feb 20;12(2). pii: life12020315. doi: 10.3390/life12020315. [PubMed:35207602 ]

Showing NP-Card for Aniflorine (NP0051196)

MOL for NP0051196 (Aniflorine)

3D MOL for NP0051196 (Aniflorine)

3D SDF for NP0051196 (Aniflorine)

3D-SDF for NP0051196 (Aniflorine)

PDB for NP0051196 (Aniflorine)

3D PDB for NP0051196 (Aniflorine)

SMILES for NP0051196 (Aniflorine)

INCHI for NP0051196 (Aniflorine)

Structure for NP0051196 (Aniflorine)

3D Structure for NP0051196 (Aniflorine)