NP-MRD: Showing NP-Card for 1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate (NP0036351)

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Record Information

Version

2.0

Created at

2021-06-20 19:32:50 UTC

Updated at

2021-06-30 00:07:57 UTC

NP-MRD ID

NP0036351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate

Provided By

JEOL Database JEOL Logo

Description

1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate is found in Gnetum montanum. 1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate was first documented in 2011 (Martin, F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121323D          

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M  CHG  1  20   1
M  END

     RDKit          3D

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M  END


  Mrv1652306202121323D          

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  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
NP0036351

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1O[H])C([H])([H])[C@@]1([H])C3=C2C(O[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N+]1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO4/c1-20(2)5-4-10-8-16(24-3)19(23)18-12-9-15(22)14(21)7-11(12)6-13(20)17(10)18/h7-9,13H,4-6H2,1-3H3,(H2-,21,22,23)/p+1/t13-/m0/s1

> <INCHI_KEY>
UFWLCNFQCFRGHS-ZDUSSCGKSA-O

> <FORMULA>
C19H22NO4

> <MOLECULAR_WEIGHT>
328.387

> <EXACT_MASS>
328.154334613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.210696601267486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S)-4,5,16-trihydroxy-15-methoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-1.5292918194717453

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.835620819979269

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.957841269531668

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896151463139061

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
104.3458

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-4,5,16-trihydroxy-15-methoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.6358   -4.8606    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -4.2170    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.8461    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.0247    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.6315    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.0599    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.8745    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -2.2672    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -3.1299    2.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.2143    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.7957    2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.1324    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300   -0.6815    3.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.1242    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.7707    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    1.7429    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.0874    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    1.7662    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    1.4501    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    2.2285    1.2418 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9622    3.7185    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    2.0802   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.6991    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    0.2170    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -5.9397    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -4.6564    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -4.5702    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -2.4468    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -4.0307    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.7664    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -1.5872    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556    1.1513    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    2.7287    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    2.8457    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    1.4032   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.8120    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    4.2158    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    3.8274    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    4.1393    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.0253   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    2.6520   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    2.4846   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.8756    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    2.2950    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.1342    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    0.0804    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 10  2  0
  8  7  1  0
 10 11  1  0
  7  6  2  0
 11 12  2  0
  3  8  2  0
 12 14  1  0
  5  4  2  0
 14 16  2  0
 16 17  1  0
  4  3  1  0
  3  2  1  0
  5 24  1  0
  8  9  1  0
  6 19  1  0
 12 13  1  0
 19 20  1  0
 14 15  1  0
 20 23  1  0
 20 21  1  0
 23 24  1  0
 20 22  1  0
  5  6  1  0
  2  1  1  0
 19 18  1  0
  7 10  1  0
  4 28  1  0
 19 36  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 18 34  1  0
 18 35  1  0
 11 30  1  0
 16 33  1  0
  9 29  1  0
 13 31  1  0
 15 32  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  CHG  1  20   1
M  END

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       1.636  -4.861   2.083  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.366  -4.217   2.076  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.356  -2.846   2.025  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.474  -2.025   1.952  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.325  -0.632   1.877  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.034  -0.060   1.863  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.126  -0.875   1.999  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.924  -2.267   2.045  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.994  -3.130   2.074  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.464  -0.214   2.060  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.591  -0.796   2.670  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.817  -0.132   2.683  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.930  -0.682   3.256  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.944   1.124   2.109  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.144   1.771   2.126  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.855   1.743   1.523  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.615   1.087   1.517  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.413   1.766   0.909  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.159   1.450   1.754  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.097   2.228   1.242  0.00  0.00           N+1
HETATM   21  C   UNK     0       0.962   3.719   1.568  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.309   2.080  -0.263  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.314   1.699   2.020  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.563   0.217   1.755  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.463  -5.940   2.138  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.185  -4.656   1.158  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.219  -4.570   2.962  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.475  -2.447   1.938  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.611  -4.031   2.062  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.518  -1.766   3.150  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.715  -1.587   3.542  0.00  0.00           H+0
HETATM   32  H   UNK     0      -6.756   1.151   2.574  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.983   2.729   1.084  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.589   2.846   0.870  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.313   1.403  -0.121  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.313   1.812   2.781  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.896   4.216   1.288  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.780   3.827   2.641  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.135   4.139   0.992  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.246   1.025  -0.539  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.537   2.652  -0.786  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.295   2.485  -0.510  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.113   1.876   3.084  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.186   2.295   1.727  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.318  -0.134   2.469  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.983   0.080   0.752  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    5    3   28                                                  
CONECT    5    4   24    6                                                  
CONECT    6    7   19    5                                                  
CONECT    7    8    6   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   29                                                       
CONECT   10   17   11    7                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   31                                                       
CONECT   14   12   16   15                                                  
CONECT   15   14   32                                                       
CONECT   16   14   17   33                                                  
CONECT   17   18   10   16                                                  
CONECT   18   17   19   34   35                                             
CONECT   19    6   20   18   36                                             
CONECT   20   19   23   21   22                                             
CONECT   21   20   37   38   39                                             
CONECT   22   20   40   41   42                                             
CONECT   23   20   24   43   44                                             
CONECT   24    5   23   45   46                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    9                                                            
CONECT   30   11                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   18                                                            
CONECT   35   18                                                            
CONECT   36   19                                                            
CONECT   37   21                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    1.6358   -4.8606    2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -4.2170    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560   -2.8461    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -2.0247    1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3246   -0.6315    1.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.0599    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1258   -0.8745    1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -2.2672    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9944   -3.1299    2.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.2143    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915   -0.7957    2.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.1324    2.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300   -0.6815    3.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437    1.1242    2.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1439    1.7707    2.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551    1.7429    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.0874    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    1.7662    0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592    1.4501    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    2.2285    1.2418 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.9622    3.7185    1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    2.0802   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.6991    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    0.2170    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -5.9397    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -4.6564    1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -4.5702    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -2.4468    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -4.0307    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184   -1.7664    3.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -1.5872    3.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556    1.1513    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    2.7287    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    2.8457    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    1.4032   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    1.8120    2.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    4.2158    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    3.8274    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    4.1393    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.0253   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    2.6520   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    2.4846   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    1.8756    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    2.2950    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.1342    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    0.0804    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 10  2  0
  8  7  1  0
 10 11  1  0
  7  6  2  0
 11 12  2  0
  3  8  2  0
 12 14  1  0
  5  4  2  0
 14 16  2  0
 16 17  1  0
  4  3  1  0
  3  2  1  0
  5 24  1  0
  8  9  1  0
  6 19  1  0
 12 13  1  0
 19 20  1  0
 14 15  1  0
 20 23  1  0
 20 21  1  0
 23 24  1  0
 20 22  1  0
  5  6  1  0
  2  1  1  0
 19 18  1  0
  7 10  1  0
  4 28  1  0
 19 36  1  0
 23 43  1  0
 23 44  1  0
 24 45  1  0
 24 46  1  0
 18 34  1  0
 18 35  1  0
 11 30  1  0
 16 33  1  0
  9 29  1  0
 13 31  1  0
 15 32  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
M  CHG  1  20   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂NO₄

Average Mass

328.3870 Da

Monoisotopic Mass

328.15433 Da

IUPAC Name

(9S)-4,5,16-trihydroxy-15-methoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

Traditional Name

(9S)-4,5,16-trihydroxy-15-methoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1O[H])C([H])([H])[C@@]1([H])C3=C2C(O[H])=C(OC([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[N+]1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H21NO4/c1-20(2)5-4-10-8-16(24-3)19(23)18-12-9-15(22)14(21)7-11(12)6-13(20)17(10)18/h7-9,13H,4-6H2,1-3H3,(H2-,21,22,23)/p+1/t13-/m0/s1

InChI Key

UFWLCNFQCFRGHS-ZDUSSCGKSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gnetum montanum	JEOL database	Martin, F., et al, J. Nat. Prod. 74, 2425 (2011)

Chemical Taxonomy

Classification

Not classified

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	0.44	ALOGPS
logP	-1.5	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.35 m³·mol⁻¹	ChemAxon
Polarizability	36.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Martin, F., et al. (2011). Martin, F., et al, J. Nat. Prod. 74, 2425 (2011). J. Nat. Prod..

Showing NP-Card for 1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate (NP0036351)

MOL for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

3D MOL for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

3D SDF for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

3D-SDF for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

PDB for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

3D PDB for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

SMILES for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

INCHI for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

Structure for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)

3D Structure for NP0036351 (1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroacetate)