NP-MRD: Showing NP-Card for 6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+ (NP0036352)

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Record Information

Version

2.0

Created at

2021-06-20 19:32:53 UTC

Updated at

2021-06-30 00:07:57 UTC

NP-MRD ID

NP0036352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL1963449 belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. 6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+ is found in Gnetum montanum. 6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+ was first documented in 2011 (Martin, F., et al.). Based on a literature review very few articles have been published on CHEMBL1963449.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121323D          

 44 47  0  0  0  0            999 V2000
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    0.0335   -0.7061    4.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -1.0617    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -2.1541    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.3842    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -1.5367    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.8101   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0518    0.0947   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.8543   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0515    2.6981   -3.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1754   -4.1512   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0465   -4.4761    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
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  8 29  1  0  0  0  0
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  1 25  1  0  0  0  0
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  1 27  1  0  0  0  0
M  CHG  1  20   1
M  END

     RDKit          3D

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    0.8764   -2.1541    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0
  9 16  2  0
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  3 18  2  0
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  1 27  1  0
M  CHG  1  20   1
M  END


  Mrv1652306202121323D          

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  1 25  1  0  0  0  0
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  1 27  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
NP0036352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1O[H])C1=C3C(=C([H])C(OC([H])([H])[H])=C1O[H])C([H])([H])C([H])([H])[N+](C3=C2[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO4/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/h6-9H,4-5H2,1-3H3,(H2-,21,22,23)/p+1

> <INCHI_KEY>
QCEHHTAHVZQVAJ-UHFFFAOYSA-O

> <FORMULA>
C19H20NO4

> <MOLECULAR_WEIGHT>
326.371

> <EXACT_MASS>
326.138684548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76384108448856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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),3,5,8,13,15-heptaen-10-ium

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
-1.0165751718050793

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.559761508100026

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.878391790689053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8970936153873055

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
104.2952

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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),3,5,8,13,15-heptaen-10-ium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.6631   -1.5321    5.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.7061    4.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -1.0617    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -2.1541    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.3842    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -1.5367    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.8101   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.0191   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    0.0947   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.8543   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    1.9759   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    2.6981   -3.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    2.3574   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.4761   -0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.6092   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.4398   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.4050    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.2120    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.8489    2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.0121   -1.7883 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1754   -4.1512   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -2.6695   -3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -3.3917   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -3.6020    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.5469    5.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -1.1061    6.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.5411    5.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.8406    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.2579   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.5884   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    3.4320   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    3.6193    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.9572    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.7687    3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -3.8678   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -5.0372   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -4.3468   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.7409   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -2.5811   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -3.4927   -3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -2.5823   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -4.3060   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -3.7983    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -4.4761    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 16  2  0
 18 17  1  0
 16 15  1  0
 17  6  2  0
 15 13  2  0
  3 18  2  0
 13 11  1  0
  5  4  2  0
 11 10  2  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  5 24  1  0
 18 19  1  0
  6  7  1  0
 13 14  1  0
  7 20  1  0
 11 12  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
  7  8  2  0
 17 16  1  0
  4 28  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
  8 29  1  0
 15 33  1  0
 10 30  1  0
 19 34  1  0
 14 32  1  0
 12 31  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  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       0.663  -1.532   5.219  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.034  -0.706   4.245  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.181  -1.062   2.929  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.876  -2.154   2.456  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.950  -2.384   1.075  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.304  -1.537   0.132  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.375  -1.810  -1.260  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.326  -1.019  -2.171  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.052   0.095  -1.762  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.704   0.854  -2.748  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.430   1.976  -2.399  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.051   2.698  -3.373  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.519   2.357  -1.076  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.247   3.476  -0.785  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.880   1.609  -0.089  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.120   0.440  -0.386  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.440  -0.405   0.592  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.458  -0.212   2.009  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.137   0.849   2.568  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.159  -3.012  -1.788  0.00  0.00           N+1
HETATM   21  C   UNK     0       0.175  -4.151  -2.020  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.880  -2.670  -3.096  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.253  -3.392  -0.785  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.705  -3.602   0.613  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.253  -2.547   5.199  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.452  -1.106   6.205  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.750  -1.541   5.085  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.372  -2.841   3.136  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.330  -1.258  -3.230  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.656   0.588  -3.802  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.494   3.432  -2.898  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.225   3.619   0.178  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.983   1.957   0.931  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.014   0.769   3.537  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.513  -3.868  -2.823  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.746  -5.037  -2.315  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.383  -4.347  -1.101  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.443  -1.741  -2.959  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.153  -2.581  -3.909  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.562  -3.493  -3.332  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.996  -2.582  -0.793  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.736  -4.306  -1.151  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.550  -3.798   1.285  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.046  -4.476   0.659  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3   18    4    2                                                  
CONECT    4    5    3   28                                                  
CONECT    5    4   24    6                                                  
CONECT    6   17    7    5                                                  
CONECT    7    6   20    8                                                  
CONECT    8    9    7   29                                                  
CONECT    9    8   16   10                                                  
CONECT   10   11    9   30                                                  
CONECT   11   13   10   12                                                  
CONECT   12   11   31                                                       
CONECT   13   15   11   14                                                  
CONECT   14   13   32                                                       
CONECT   15   16   13   33                                                  
CONECT   16    9   15   17                                                  
CONECT   17   18    6   16                                                  
CONECT   18   17    3   19                                                  
CONECT   19   18   34                                                       
CONECT   20    7   23   21   22                                             
CONECT   21   20   35   36   37                                             
CONECT   22   20   38   39   40                                             
CONECT   23   20   24   41   42                                             
CONECT   24    5   23   43   44                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   14                                                            
CONECT   33   15                                                            
CONECT   34   19                                                            
CONECT   35   21                                                            
CONECT   36   21                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   22                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   24                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    0.6631   -1.5321    5.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335   -0.7061    4.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806   -1.0617    2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764   -2.1541    2.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -2.3842    1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -1.5367    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.8101   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -1.0191   -2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    0.0947   -1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045    0.8543   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    1.9759   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515    2.6981   -3.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    2.3574   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2466    3.4761   -0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.6092   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    0.4398   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -0.4050    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.2120    2.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.8489    2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.0121   -1.7883 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.1754   -4.1512   -2.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -2.6695   -3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534   -3.3917   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -3.6020    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -2.5469    5.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -1.1061    6.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -1.5411    5.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.8406    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.2579   -3.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560    0.5884   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    3.4320   -2.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    3.6193    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    1.9572    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0141    0.7687    3.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5126   -3.8678   -2.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -5.0372   -2.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -4.3468   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -1.7409   -2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -2.5811   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -3.4927   -3.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -2.5823   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355   -4.3060   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503   -3.7983    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -4.4761    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
  9 16  2  0
 18 17  1  0
 16 15  1  0
 17  6  2  0
 15 13  2  0
  3 18  2  0
 13 11  1  0
  5  4  2  0
 11 10  2  0
 10  9  1  0
  4  3  1  0
  3  2  1  0
  5 24  1  0
 18 19  1  0
  6  7  1  0
 13 14  1  0
  7 20  1  0
 11 12  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
  7  8  2  0
 17 16  1  0
  4 28  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
 24 44  1  0
  8 29  1  0
 15 33  1  0
 10 30  1  0
 19 34  1  0
 14 32  1  0
 12 31  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 22 38  1  0
 22 39  1  0
 22 40  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

C₁₉H₂₀NO₄

Average Mass

326.3710 Da

Monoisotopic Mass

326.13868 Da

IUPAC Name

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),3,5,8,13,15-heptaen-10-ium

Traditional Name

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),3,5,8,13,15-heptaen-10-ium

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1O[H])C1=C3C(=C([H])C(OC([H])([H])[H])=C1O[H])C([H])([H])C([H])([H])[N+](C3=C2[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H19NO4/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/h6-9H,4-5H2,1-3H3,(H2-,21,22,23)/p+1

InChI Key

QCEHHTAHVZQVAJ-UHFFFAOYSA-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	0.79	ALOGPS
logP	-1	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.88	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	104.3 m³·mol⁻¹	ChemAxon
Polarizability	35.76 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28495914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56833653

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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 6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+ (NP0036352)

MOL for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

3D MOL for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

3D SDF for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

3D-SDF for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

PDB for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

3D PDB for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

SMILES for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

INCHI for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

Structure for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)

3D Structure for NP0036352 (6a,7-didehydro-1,9,10-trihydroxy-2-methoxy-6-methylaporphinium trifluoroa+)