NP-MRD: Showing NP-Card for 6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid (NP0205344)

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Record Information

Version

2.0

Created at

2022-09-05 01:14:16 UTC

Updated at

2022-09-05 01:14:16 UTC

NP-MRD ID

NP0205344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid

Description

Coryternatine C 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 Coryternatine C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052203142D          

 27 30  0  0  1  0            999 V2000
   -1.4289   -4.9500    0.0000 C   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
   -0.7145   -3.7125    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
    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.7145   -0.4125    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
    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
    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    0.0000   -4.9500    0.0000 O   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
  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.2027    1.4705    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    0.3260    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    0.3093    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    1.4207   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.4023   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.2357   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    0.2458   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455    0.4662    0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8391    1.7055    1.2053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.6692    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    2.6731   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965    1.3261   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    1.1202   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -0.1630   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510   -1.2527   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -1.0468   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    0.2495    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422   -2.3905   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3419   -2.0305   -1.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596   -0.6326   -1.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.8707    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3068   -2.1318    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -2.3787    1.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -3.0723   -0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.8433    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -1.9507    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -2.9864    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.5460   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1430    1.3097    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    2.3790    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    2.3275   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5079    2.2470   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588   -0.7339   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3509    1.0242   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -0.3622    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.5784    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889    2.3675    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    3.6605    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    3.4738   -0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    2.8814   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    1.9685   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -1.8998    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6379   -2.5196   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -2.2684   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -2.9825   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -2.9230    0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520   -3.9482    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.9960   -0.8104 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  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 15 16  1  0
 16 17  2  0
  6 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 21 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 17  8  1  0
 17 12  1  0
 20 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  1
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 19 43  1  0
 19 44  1  0
 16 42  1  0
 24 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
M  END


  Mrv1652309052203142D          

 27 30  0  0  1  0            999 V2000
   -1.4289   -4.9500    0.0000 C   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
   -0.7145   -3.7125    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
    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   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  1  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
    0.7145   -0.4125    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
    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
    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   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
    0.0000   -4.9500    0.0000 O   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
  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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@H]2NCCC3=CC4=C(OCO4)C=C23)C(C(O)=O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m1/s1

> <INCHI_KEY>
KMFUNEOFNWQPNI-CQSZACIVSA-N

> <FORMULA>
C20H21NO6

> <MOLECULAR_WEIGHT>
371.389

> <EXACT_MASS>
371.1368874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.755533681106115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(5R)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}-2,3-dimethoxybenzoic acid

> <JCHEM_LOGP>
0.13769552659815268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.125974156489245

> <JCHEM_PKA_STRONGEST_BASIC>
8.901024246772955

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
97.6029

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[(5R)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   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  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+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   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12    8                                                  
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14                                                       
CONECT   21    6   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₁NO₆

Average Mass

371.3890 Da

Monoisotopic Mass

371.13689 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@H]2NCCC3=CC4=C(OCO4)C=C23)C(C(O)=O)=C1OC

InChI Identifier

InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m1/s1

InChI Key

KMFUNEOFNWQPNI-CQSZACIVSA-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, 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
M-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
Tetrahydroisoquinoline
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Benzoic acid or derivatives
Benzoic acid
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Azacycle
Oxacycle
Secondary amine
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organopnictogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organooxygen 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

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

25029202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49862538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid (NP0205344)

MOL for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

3D MOL for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

3D SDF for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

3D-SDF for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

PDB for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

3D PDB for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

SMILES for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

INCHI for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

Structure for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)

3D Structure for NP0205344 (6-[(5r)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2,3-dimethoxybenzoic acid)