NP-MRD: Showing NP-Card for 5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (NP0291044)

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Record Information

Version

2.0

Created at

2022-09-09 21:59:14 UTC

Updated at

2022-09-09 21:59:15 UTC

NP-MRD ID

NP0291044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Description

5-[Hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on 5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223592D          

 26 29  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    2.1434   -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
    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  18   1
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.7584   -1.5469   -3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126   -0.7635   -3.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8771   -0.2182   -2.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.4776   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    0.0368   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142    0.8030   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    1.3274    0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7496    1.8431    1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434    0.2589    1.5388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9959   -0.2135    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -1.3716   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667   -1.7820   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7921   -1.0183   -1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0086    0.1365   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    0.5720    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    1.8011    1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    1.8272    2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    0.7007    2.6595 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.0183    1.0032    3.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -0.4103    3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -1.6578   -2.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -2.9758   -2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -2.8752   -2.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    1.0533   -1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.5426   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.7957   -3.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -2.4095   -2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362   -1.8134   -4.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -0.9035   -2.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029   -1.0797   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.1821    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.1844    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.6061    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055   -0.5804    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.9484   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    0.7550   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    1.8489    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    2.6966    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.8903    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0453    2.7513    2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958    2.0907    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.7445    3.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    0.4636    4.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069   -1.0596    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -1.0077    3.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.0308    3.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -3.6438   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0200   -3.2740   -3.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.6642   -1.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    1.3628   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 25  3  1  0
 18  9  1  0
 15 10  1  0
 23 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
 24 49  1  0
 26 50  1  0
  7 32  1  6
  8 33  1  0
  9 34  1  1
 11 35  1  0
 22 47  1  0
 22 48  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
M  CHG  1  18   1
M  END


  Mrv1652309092223592D          

 26 29  0  0  0  0            999 V2000
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    2.1434   -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
    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
    2.8579   -1.6500    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  18   1
M  END
> <DATABASE_ID>
NP0291044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1O)C(O)C1C2=CC3=C(OCO3)C=C2CC[N+]1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO5/c1-21(2)7-6-12-9-17-18(26-11-25-17)10-14(12)19(21)20(23)13-4-5-16(24-3)15(22)8-13/h4-5,8-10,19-20,23H,6-7,11H2,1-3H3/p+1

> <INCHI_KEY>
KHTKKCKZTZMRIS-UHFFFAOYSA-O

> <FORMULA>
C20H24NO5

> <MOLECULAR_WEIGHT>
358.413

> <EXACT_MASS>
358.164899297

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.151102401932675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

> <JCHEM_LOGP>
-1.8919034014717455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.581231460041657

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.773210045045174

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9300273593718744

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
108.2802

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.518   0.536   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12                                                       
CONECT   24    6   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄NO₅

Average Mass

358.4130 Da

Monoisotopic Mass

358.16490 Da

IUPAC Name

5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Traditional Name

5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1O)C(O)C1C2=CC3=C(OCO3)C=C2CC[N+]1(C)C

InChI Identifier

InChI=1S/C20H23NO5/c1-21(2)7-6-12-9-17-18(26-11-25-17)10-14(12)19(21)20(23)13-4-5-16(24-3)15(22)8-13/h4-5,8-10,19-20,23H,6-7,11H2,1-3H3/p+1

InChI Key

KHTKKCKZTZMRIS-UHFFFAOYSA-O

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Tetrahydroisoquinoline
Methoxyphenol
Benzodioxole
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
1-hydroxy-4-unsubstituted benzenoid
Phenol
Aralkylamine
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Quaternary ammonium salt
Tetraalkylammonium salt
1,2-aminoalcohol
Secondary alcohol
Azacycle
Ether
Oxacycle
Acetal
Organic salt
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic alcohol
Organic cation
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	-1.9	ChemAxon
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.28 m³·mol⁻¹	ChemAxon
Polarizability	37.15 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14489142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (NP0291044)

MOL for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

3D MOL for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

3D SDF for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

3D-SDF for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

PDB for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

3D PDB for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

SMILES for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

INCHI for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

Structure for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)

3D Structure for NP0291044 (5-[hydroxy(3-hydroxy-4-methoxyphenyl)methyl]-6,6-dimethyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-6-ium)