NP-MRD: Showing NP-Card for Papaveraldine (NP0075641)

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Record Information

Version

2.0

Created at

2022-04-28 20:54:02 UTC

Updated at

2022-04-28 20:54:02 UTC

NP-MRD ID

NP0075641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Papaveraldine

Description

Papaveraldine, also known as xanthaline, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Papaveraldine is a strong basic compound (based on its pKa). Outside of the human body, Papaveraldine has been detected, but not quantified in, opium poppies. Papaveraldine is found in Papaver somniferum L. . This could make papaveraldine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305092D          

 26 28  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    6.6116   -2.1885    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346   -1.2337   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -1.2005    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -2.1118    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -2.0437    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.1013    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -0.9827    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -2.0319    1.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3258    0.3122    0.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    1.4472    1.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    2.6713    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    2.8449    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    1.7547    0.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946    1.9163   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759    0.8191   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076    1.0350   -0.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    2.3315   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353   -0.4329   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -1.5268   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -2.8652   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.6345    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    0.4832    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.2086   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953   -0.2192   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.6767   -1.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408    1.6925   -2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575   -1.8524    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646   -3.1668   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4934   -2.1695    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -2.8413    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -2.7547    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698    3.5008    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278    3.8402    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    2.9298   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9891    2.8948    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2211    2.2269   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    2.9223   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -3.5223   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -3.0963    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -3.0537   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -1.6317    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    0.5585   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    2.6258   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    1.4550   -3.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.9315   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 24  2  0
 24 25  1  0
 25 26  1  0
 24 23  1  0
 23  6  2  0
  6  5  1  0
  5  4  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  4  3  1  0
 22  9  1  0
 22 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 23 42  1  0
  5 31  1  0
  4 30  1  0
 11 32  1  0
 12 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 21 41  1  0
M  END


  Mrv0541 05061305092D          

 26 28  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  1  1  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C(C=C1)C(=O)C1=NC=CC2=CC(OC)=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

> <INCHI_KEY>
QJTBIAMBPGGIGI-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.3686

> <EXACT_MASS>
353.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4988524043488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.9595684459999996

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.789372829350862

> <JCHEM_POLAR_SURFACE_AREA>
66.88000000000001

> <JCHEM_REFRACTIVITY>
96.40759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    6   13                                                       
CONECT    6    5   15                                                       
CONECT    7    8   12                                                       
CONECT    8    7   21                                                       
CONECT    9   12   17                                                       
CONECT   10   13   16                                                       
CONECT   11   14   18                                                       
CONECT   12    7    9   14                                                  
CONECT   13    5   10   20                                                  
CONECT   14   11   12   19                                                  
CONECT   15    6   16   23                                                  
CONECT   16   10   15   24                                                  
CONECT   17    9   18   25                                                  
CONECT   18   11   17   26                                                  
CONECT   19   14   20   21                                                  
CONECT   20   13   19   22                                                  
CONECT   21    8   19                                                       
CONECT   22   20                                                            
CONECT   23    1   15                                                       
CONECT   24    2   16                                                       
CONECT   25    3   17                                                       
CONECT   26    4   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
(6,7-Dimethoxy-1-isoquinolyl) (3,4-dimethoxyphenyl) ketone	HMDB
6, 7-Dimethoxy-1-veratroylisoquinoline	HMDB
6,7-Dimethoxy-1-(3,4-dimethoxybenzoyl)isoquinoline	HMDB
6,7-Dimethoxy-1-veratroylisoquinoline	HMDB
Ketone, 6,7-dimethoxy-1-isoquinolyl 3,4-dimethoxyphenyl	HMDB
Papaveraldin	HMDB
Xanthaline	HMDB
Xanthaline?	HMDB
Papaveraldine	MeSH

Chemical Formula

C₂₀H₁₉NO₅

Average Mass

353.3686 Da

Monoisotopic Mass

353.12632 Da

IUPAC Name

1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

Traditional Name

1-(3,4-dimethoxybenzoyl)-6,7-dimethoxyisoquinoline

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(=O)C1=NC=CC2=CC(OC)=C(OC)C=C12

InChI Identifier

InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3

InChI Key

QJTBIAMBPGGIGI-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, 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
Papaver somniferum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Aryl-phenylketone
O-dimethoxybenzene
Dimethoxybenzene
Pyridine carboxylic acid or derivatives
Phenoxy compound
Anisole
Benzoyl
Phenol ether
Methoxybenzene
Aryl ketone
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Ketone
Ether
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	3.2	ALOGPS
logP	2.96	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	3.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.41 m³·mol⁻¹	ChemAxon
Polarizability	37.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0030322

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002164

KNApSAcK ID

C00037598

Chemspider ID

87524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96932

PDB ID

Not Available

ChEBI ID

444431

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Papaveraldine (NP0075641)

MOL for NP0075641 (Papaveraldine)

3D MOL for NP0075641 (Papaveraldine)

3D SDF for NP0075641 (Papaveraldine)

3D-SDF for NP0075641 (Papaveraldine)

PDB for NP0075641 (Papaveraldine)

3D PDB for NP0075641 (Papaveraldine)

SMILES for NP0075641 (Papaveraldine)

INCHI for NP0075641 (Papaveraldine)

Structure for NP0075641 (Papaveraldine)

3D Structure for NP0075641 (Papaveraldine)