NP-MRD: Showing NP-Card for 5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid (NP0245166)

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Record Information

Version

1.0

Created at

2022-09-07 06:08:37 UTC

Updated at

2022-09-07 06:08:37 UTC

NP-MRD ID

NP0245166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CORYTERNATINE A belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. It was first documented in 2022 (PMID: 36087713). Based on a literature review a significant number of articles have been published on CORYTERNATINE A (PMID: 36083970) (PMID: 36082849) (PMID: 36077915) (PMID: 36051722).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208082D          

 26 30  0  0  1  0            999 V2000
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    2.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.9866    2.3800    1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.1380    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.3158    2.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    0.5581    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.2179   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    0.3765   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.6868    0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2727   -1.9836   -0.5155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.6897   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.8306   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -0.7494   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -0.2855   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.7175    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    1.2284    1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    0.7804    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354   -0.2279    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0741    2.2198    1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    2.5367    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872    1.3643    0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3668   -0.3294   -1.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -0.5059   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -0.1451   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.3882    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.6568    1.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    0.4888    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -0.2170   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172   -0.6850    2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.4382   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    1.3699   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -0.7807    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -2.0956   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -3.1372   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -3.5099   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -2.4827   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.4333   -2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -0.6872   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373    1.2129    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1911    3.4128    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0653    2.8048    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7536   -0.6202   -2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -0.9230   -2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    1.4892    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.0891    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 14 15  1  0
 15 16  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23  4  1  0
 16  7  1  0
 26 22  1  0
 16 11  1  0
 19 13  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  1
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 18 38  1  0
 18 39  1  0
 15 37  1  0
 20 40  1  0
 21 41  1  0
 25 42  1  0
 25 43  1  0
M  END


  Mrv1652309072208082D          

 26 30  0  0  1  0            999 V2000
    4.0668    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    3.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9326   -0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    2.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=C(C[C@@H]2NCCC3=CC4=C(OCO4)C=C23)C=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1

> <INCHI_KEY>
UZOSDBREZDOHGU-ZDUSSCGKSA-N

> <FORMULA>
C19H17NO6

> <MOLECULAR_WEIGHT>
355.346

> <EXACT_MASS>
355.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35706158036862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.07629040664111943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.054311055486776

> <JCHEM_PKA_STRONGEST_BASIC>
8.886964901020047

> <JCHEM_POLAR_SURFACE_AREA>
86.25000000000001

> <JCHEM_REFRACTIVITY>
90.44340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0       7.591   9.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.260   6.693   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.593   5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.593   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.260   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.260   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.592   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.448   1.042   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.074  -0.364   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.606  -0.204   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.127   6.399   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.221   5.153   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.127   3.907   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   23                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11    7                                                  
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22    4   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₇NO₆

Average Mass

355.3460 Da

Monoisotopic Mass

355.10559 Da

IUPAC Name

5-{[(5S)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl}-2H-1,3-benzodioxole-4-carboxylic acid

Traditional Name

5-[(5S)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2H-1,3-benzodioxole-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(C[C@@H]2NCCC3=CC4=C(OCO4)C=C23)C=CC2=C1OCO2

InChI Identifier

InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1

InChI Key

UZOSDBREZDOHGU-ZDUSSCGKSA-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 tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
Benzodioxole
Aralkylamine
Benzenoid
Amino acid or derivatives
Amino acid
Acetal
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Oxacycle
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.076	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.25 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.44 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

25029615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46911013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Polishchuk V, Filatova M, Rusanov E, Shandura M: Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores. Chemistry. 2022 Sep 9. doi: 10.1002/chem.202202168. [PubMed:36082849 ]
Keum SH, Kim WS, Ghassemi Nejad J, Lee JS, Jo YH, Park KY, Kim YR, Jo JH, Lee HG: Evaluation of the Feed Nutritional Value of Noni (Morinda citrifolia) Meal for Holstein Dairy Cows. Animals (Basel). 2022 Aug 26;12(17). pii: ani12172196. doi: 10.3390/ani12172196. [PubMed:36077915 ]
Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
LOTUS database [Link]

Showing NP-Card for 5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid (NP0245166)

MOL for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

3D MOL for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

3D SDF for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

3D-SDF for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

PDB for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

3D PDB for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

SMILES for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

INCHI for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

Structure for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)

3D Structure for NP0245166 (5-[(5s)-2h,5h,6h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl]-2h-1,3-benzodioxole-4-carboxylic acid)